PubChemLite - Nsc632175 (C31H24N4O)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC2=C(C=C1)C(=C/C=C\3/C(=C(C#N)C#N)C4=CC=CC=C4C3=O)C5=C2C=C(C=C5)N(C)C

InChI

InChI=1S/C31H24N4O/c1-34(2)20-9-11-23-22(24-12-10-21(35(3)4)16-29(24)28(23)15-20)13-14-27-30(19(17-32)18-33)25-7-5-6-8-26(25)31(27)36/h5-16H,1-4H3/b27-14-

InChIKey

GHPPEXUYJXOMEJ-VYYCAZPPSA-N

Compound name

2-[(2Z)-2-[2-[3,6-bis(dimethylamino)fluoren-9-ylidene]ethylidene]-3-oxoinden-1-ylidene]propanedinitrile

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]+	469.20228	231.4
[M+Na]+	491.18422	242.5
[M-H]-	467.18772	237.3
[M+NH4]+	486.22882	240.7
[M+K]+	507.15816	227.8
[M+H-H2O]+	451.19226	214.5
[M+HCOO]-	513.19320	240.7
[M+CH3COO]-	527.20885	234.4
[M+Na-2H]-	489.16967	224.0
[M]+	468.19445	223.7
[M]-	468.19555	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.20228

231.4

[M+Na]+

491.18422

242.5

[M-H]-

467.18772

237.3

[M+NH4]+

486.22882

240.7

[M+K]+

507.15816

227.8

[M+H-H2O]+

451.19226

214.5

[M+HCOO]-

513.19320

240.7

[M+CH3COO]-

527.20885

234.4

[M+Na-2H]-

489.16967

224.0

[M]+

468.19445

223.7

[M]-

468.19555

223.7

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

Nsc632175

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe