PubChemLite - Schembl12230096 (C25H25ClN3O4P)

Structural Information

Molecular Formula

SMILES

CCC1=CC(=CC(=C1)C)P(=O)(C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC4=C[N+](=CC=C4)[O-])OC

InChI

InChI=1S/C25H25ClN3O4P/c1-4-17-10-16(2)11-20(12-17)34(32,33-3)24-21-13-19(26)7-8-22(21)28-23(24)25(30)27-14-18-6-5-9-29(31)15-18/h5-13,15,28H,4,14H2,1-3H3,(H,27,30)

InChIKey

KGWJXHZPUOGNTR-UHFFFAOYSA-N

Compound name

5-chloro-3-[(3-ethyl-5-methylphenyl)-methoxyphosphoryl]-N-[(1-oxidopyridin-1-ium-3-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]+	498.13442	220.2
[M+Na]+	520.11636	226.3
[M-H]-	496.11986	225.4
[M+NH4]+	515.16096	226.2
[M+K]+	536.09030	214.7
[M+H-H2O]+	480.12440	212.4
[M+HCOO]-	542.12534	237.7
[M+CH3COO]-	556.14099	230.1
[M+Na-2H]-	518.10181	220.8
[M]+	497.12659	223.3
[M]-	497.12769	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.13442

220.2

[M+Na]+

520.11636

226.3

[M-H]-

496.11986

225.4

[M+NH4]+

515.16096

226.2

[M+K]+

536.09030

214.7

[M+H-H2O]+

480.12440

212.4

[M+HCOO]-

542.12534

237.7

[M+CH3COO]-

556.14099

230.1

[M+Na-2H]-

518.10181

220.8

[M]+

497.12659

223.3

[M]-

497.12769

223.3

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

Schembl12230096

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe