PubChemLite - Schembl12230126 (C24H20ClN4O4P)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)P(=O)(C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC4=CC=[N+](C=C4)[O-])OC)C#N

InChI

InChI=1S/C24H20ClN4O4P/c1-15-9-17(13-26)11-19(10-15)34(32,33-2)23-20-12-18(25)3-4-21(20)28-22(23)24(30)27-14-16-5-7-29(31)8-6-16/h3-12,28H,14H2,1-2H3,(H,27,30)

InChIKey

VNJGJBSRRWUVSJ-UHFFFAOYSA-N

Compound name

5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide

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]+	495.09834	221.8
[M+Na]+	517.08028	230.3
[M-H]-	493.08378	224.3
[M+NH4]+	512.12488	226.4
[M+K]+	533.05422	216.9
[M+H-H2O]+	477.08832	207.4
[M+HCOO]-	539.08926	235.7
[M+CH3COO]-	553.10491	235.5
[M+Na-2H]-	515.06573	221.6
[M]+	494.09051	218.2
[M]-	494.09161	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.09834

221.8

[M+Na]+

517.08028

230.3

[M-H]-

493.08378

224.3

[M+NH4]+

512.12488

226.4

[M+K]+

533.05422

216.9

[M+H-H2O]+

477.08832

207.4

[M+HCOO]-

539.08926

235.7

[M+CH3COO]-

553.10491

235.5

[M+Na-2H]-

515.06573

221.6

[M]+

494.09051

218.2

[M]-

494.09161

218.2

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

Schembl12230126

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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