PubChemLite - 1469700-28-4 (C64H48N6)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)N(C3=C2C=C(C=C3)C)C4=C(C(=C(C(=C4C#N)C#N)N5C6=C(C=C(C=C6)C)C7=C5C=CC(=C7)C)N8C9=C(C=C(C=C9)C)C1=C8C=CC(=C1)C)N1C2=C(C=C(C=C2)C)C2=C1C=CC(=C2)C

InChI

InChI=1S/C64H48N6/c1-35-9-17-53-43(25-35)44-26-36(2)10-18-54(44)67(53)61-51(33-65)52(34-66)62(68-55-19-11-37(3)27-45(55)46-28-38(4)12-20-56(46)68)64(70-59-23-15-41(7)31-49(59)50-32-42(8)16-24-60(50)70)63(61)69-57-21-13-39(5)29-47(57)48-30-40(6)14-22-58(48)69/h9-32H,1-8H3

InChIKey

ICSJIXCGENKETC-UHFFFAOYSA-N

Compound name

3,4,5,6-tetrakis(3,6-dimethylcarbazol-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]+	901.40132	272.8
[M+Na]+	923.38326	285.4
[M-H]-	899.38676	278.0
[M+NH4]+	918.42786	270.3
[M+K]+	939.35720	263.2
[M+H-H2O]+	883.39130	253.1
[M+HCOO]-	945.39224	273.9
[M+CH3COO]-	959.40789	270.1
[M+Na-2H]-	921.36871	258.5
[M]+	900.39349	270.9
[M]-	900.39459	270.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

901.40132

272.8

[M+Na]+

923.38326

285.4

[M-H]-

899.38676

278.0

[M+NH4]+

918.42786

270.3

[M+K]+

939.35720

263.2

[M+H-H2O]+

883.39130

253.1

[M+HCOO]-

945.39224

273.9

[M+CH3COO]-

959.40789

270.1

[M+Na-2H]-

921.36871

258.5

[M]+

900.39349

270.9

[M]-

900.39459

270.9

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

1469700-28-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe