PubChemLite - Schembl12230034 (C23H24ClN4O3P)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)P(=O)(C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC4=CN=CN4C)OC)C

InChI

InChI=1S/C23H24ClN4O3P/c1-14-7-15(2)9-18(8-14)32(30,31-4)22-19-10-16(24)5-6-20(19)27-21(22)23(29)26-12-17-11-25-13-28(17)3/h5-11,13,27H,12H2,1-4H3,(H,26,29)

InChIKey

NRKIYFMQQFJJRQ-UHFFFAOYSA-N

Compound name

5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-N-[(3-methylimidazol-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]+	471.13472	213.1
[M+Na]+	493.11666	222.0
[M-H]-	469.12016	219.5
[M+NH4]+	488.16126	222.4
[M+K]+	509.09060	215.6
[M+H-H2O]+	453.12470	201.5
[M+HCOO]-	515.12564	232.0
[M+CH3COO]-	529.14129	235.3
[M+Na-2H]-	491.10211	208.7
[M]+	470.12689	219.8
[M]-	470.12799	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.13472

213.1

[M+Na]+

493.11666

222.0

[M-H]-

469.12016

219.5

[M+NH4]+

488.16126

222.4

[M+K]+

509.09060

215.6

[M+H-H2O]+

453.12470

201.5

[M+HCOO]-

515.12564

232.0

[M+CH3COO]-

529.14129

235.3

[M+Na-2H]-

491.10211

208.7

[M]+

470.12689

219.8

[M]-

470.12799

219.8

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

Schembl12230034

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe