PubChemLite - Schembl12230038 (C21H18ClF2N4O3P)

Structural Information

Molecular Formula

SMILES

CN1C=NC=C1CNC(=O)C2=C(C3=C(N2)C=CC(=C3)Cl)P(=O)(C4=CC(=CC(=C4)F)F)OC

InChI

InChI=1S/C21H18ClF2N4O3P/c1-28-11-25-9-15(28)10-26-21(29)19-20(17-5-12(22)3-4-18(17)27-19)32(30,31-2)16-7-13(23)6-14(24)8-16/h3-9,11,27H,10H2,1-2H3,(H,26,29)

InChIKey

ZDJBCADUHCXKPX-UHFFFAOYSA-N

Compound name

5-chloro-3-[(3,5-difluorophenyl)-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]+	479.08458	208.1
[M+Na]+	501.06652	218.0
[M-H]-	477.07002	212.0
[M+NH4]+	496.11112	216.9
[M+K]+	517.04046	210.9
[M+H-H2O]+	461.07456	194.9
[M+HCOO]-	523.07550	225.6
[M+CH3COO]-	537.09115	234.7
[M+Na-2H]-	499.05197	203.7
[M]+	478.07675	212.3
[M]-	478.07785	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.08458

208.1

[M+Na]+

501.06652

218.0

[M-H]-

477.07002

212.0

[M+NH4]+

496.11112

216.9

[M+K]+

517.04046

210.9

[M+H-H2O]+

461.07456

194.9

[M+HCOO]-

523.07550

225.6

[M+CH3COO]-

537.09115

234.7

[M+Na-2H]-

499.05197

203.7

[M]+

478.07675

212.3

[M]-

478.07785

212.3

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

Schembl12230038

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe