PubChemLite - Schembl12229980 (C23H22ClN4O3P)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)P(=O)(C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC4=NC=CN=C4)OC)C

InChI

InChI=1S/C23H22ClN4O3P/c1-14-8-15(2)10-18(9-14)32(30,31-3)22-19-11-16(24)4-5-20(19)28-21(22)23(29)27-13-17-12-25-6-7-26-17/h4-12,28H,13H2,1-3H3,(H,27,29)

InChIKey

PQAOOKAEMAKFDT-UHFFFAOYSA-N

Compound name

5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-N-(pyrazin-2-ylmethyl)-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]+	469.11910	211.6
[M+Na]+	491.10104	220.0
[M-H]-	467.10454	216.9
[M+NH4]+	486.14564	218.6
[M+K]+	507.07498	212.9
[M+H-H2O]+	451.10908	198.5
[M+HCOO]-	513.11002	229.5
[M+CH3COO]-	527.12567	234.3
[M+Na-2H]-	489.08649	210.5
[M]+	468.11127	216.9
[M]-	468.11237	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.11910

211.6

[M+Na]+

491.10104

220.0

[M-H]-

467.10454

216.9

[M+NH4]+

486.14564

218.6

[M+K]+

507.07498

212.9

[M+H-H2O]+

451.10908

198.5

[M+HCOO]-

513.11002

229.5

[M+CH3COO]-

527.12567

234.3

[M+Na-2H]-

489.08649

210.5

[M]+

468.11127

216.9

[M]-

468.11237

216.9

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

Schembl12229980

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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