2055722-93-3 (C87H97N5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC2=C(C=C1)N(C3=C2C=C(C=C3)C(C)(C)C)C4=CC(=C(C(=C4N5C6=C(C=C(C=C6)C(C)(C)C)C7=C5C=CC(=C7)C(C)(C)C)C#N)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/C87H97N5/c1-80(2,3)51-25-33-68-59(41-51)60-42-52(81(4,5)6)26-34-69(60)89(68)76-49-77(90-70-35-27-53(82(7,8)9)43-61(70)62-44-54(83(10,11)12)28-36-71(62)90)79(92-74-39-31-57(86(19,20)21)47-65(74)66-48-58(87(22,23)24)32-40-75(66)92)67(50-88)78(76)91-72-37-29-55(84(13,14)15)45-63(72)64-46-56(85(16,17)18)30-38-73(64)91/h25-49H,1-24H3

InChIKey

VUUZCXZPRBJDHJ-UHFFFAOYSA-N

Compound name

2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile

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]+	1212.781676	319.9
[M+Na]+	1234.763618	339.6
[M-H]-	1210.767124	323.2
[M+NH4]+	1229.808223	327.4
[M+K]+	1250.737558	322.9
[M+H-H2O]+	1194.771660	305.4
[M+HCOO]-	1256.772601	327.2
[M+CH3COO]-	1270.788251	328.1
[M+Na-2H]-	1232.749066	322.2
[M]+	1211.77385142	359.2
[M]-	1211.77494858	359.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1212.781676

319.9

[M+Na]+

1234.763618

339.6

[M-H]-

1210.767124

323.2

[M+NH4]+

1229.808223

327.4

[M+K]+

1250.737558

322.9

[M+H-H2O]+

1194.771660

305.4

[M+HCOO]-

1256.772601

327.2

[M+CH3COO]-

1270.788251

328.1

[M+Na-2H]-

1232.749066

322.2

[M]+

1211.77385142

359.2

[M]-

1211.77494858

359.2

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

2055722-93-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe