1469705-93-8 (C88H96N6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC2=C(C=C1)N(C3=C2C=C(C=C3)C(C)(C)C)C4=C(C(=C(C(=C4C#N)C#N)N5C6=C(C=C(C=C6)C(C)(C)C)C7=C5C=CC(=C7)C(C)(C)C)N8C9=C(C=C(C=C9)C(C)(C)C)C1=C8C=CC(=C1)C(C)(C)C)N1C2=C(C=C(C=C2)C(C)(C)C)C2=C1C=CC(=C2)C(C)(C)C

InChI

InChI=1S/C88H96N6/c1-81(2,3)51-25-33-69-59(41-51)60-42-52(82(4,5)6)26-34-70(60)91(69)77-67(49-89)68(50-90)78(92-71-35-27-53(83(7,8)9)43-61(71)62-44-54(84(10,11)12)28-36-72(62)92)80(94-75-39-31-57(87(19,20)21)47-65(75)66-48-58(88(22,23)24)32-40-76(66)94)79(77)93-73-37-29-55(85(13,14)15)45-63(73)64-46-56(86(16,17)18)30-38-74(64)93/h25-48H,1-24H3

InChIKey

INVGTCJGWUABRZ-UHFFFAOYSA-N

Compound name

3,4,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzene-1,2-dicarbonitrile

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1237.776976	326.9
[M+Na]+	1259.758918	340.1
[M-H]-	1235.762424	324.7
[M+NH4]+	1254.803523	330.8
[M+K]+	1275.732858	327.6
[M+H-H2O]+	1219.766960	315.1
[M+HCOO]-	1281.767901	330.4
[M+CH3COO]-	1295.783551	330.9
[M+Na-2H]-	1257.744366	327.8
[M]+	1236.76915142	354.2
[M]-	1236.77024858	354.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1237.776976

326.9

[M+Na]+

1259.758918

340.1

[M-H]-

1235.762424

324.7

[M+NH4]+

1254.803523

330.8

[M+K]+

1275.732858

327.6

[M+H-H2O]+

1219.766960

315.1

[M+HCOO]-

1281.767901

330.4

[M+CH3COO]-

1295.783551

330.9

[M+Na-2H]-

1257.744366

327.8

[M]+

1236.76915142

354.2

[M]-

1236.77024858

354.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1469705-93-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe