PubChemLite - Nsc658527 (C33H26ClN4P)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=NC3=CC=CC=C3N2C(=C1CCCl)N=P(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)C#N

InChI

InChI=1S/C33H26ClN4P/c1-24-28(21-22-34)33(38-31-20-12-11-19-30(31)36-32(38)29(24)23-35)37-39(25-13-5-2-6-14-25,26-15-7-3-8-16-26)27-17-9-4-10-18-27/h2-20H,21-22H2,1H3

InChIKey

JTCOKXBPQAUCQI-UHFFFAOYSA-N

Compound name

2-(2-chloroethyl)-3-methyl-1-[(triphenyl-lambda5-phosphanylidene)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile

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]+	545.16568	240.6
[M+Na]+	567.14762	251.2
[M-H]-	543.15112	247.2
[M+NH4]+	562.19222	245.4
[M+K]+	583.12156	235.9
[M+H-H2O]+	527.15566	218.2
[M+HCOO]-	589.15660	255.2
[M+CH3COO]-	603.17225	244.9
[M+Na-2H]-	565.13307	237.7
[M]+	544.15785	238.0
[M]-	544.15895	238.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.16568

240.6

[M+Na]+

567.14762

251.2

[M-H]-

543.15112

247.2

[M+NH4]+

562.19222

245.4

[M+K]+

583.12156

235.9

[M+H-H2O]+

527.15566

218.2

[M+HCOO]-

589.15660

255.2

[M+CH3COO]-

603.17225

244.9

[M+Na-2H]-

565.13307

237.7

[M]+

544.15785

238.0

[M]-

544.15895

238.0

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

Nsc658527

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe