PubChemLite - Schembl12230033 (C25H23ClFN2O3P)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)P(=O)(C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC4=CC=CC=C4F)OC)C

InChI

InChI=1S/C25H23ClFN2O3P/c1-15-10-16(2)12-19(11-15)33(31,32-3)24-20-13-18(26)8-9-22(20)29-23(24)25(30)28-14-17-6-4-5-7-21(17)27/h4-13,29H,14H2,1-3H3,(H,28,30)

InChIKey

PVTLWABMHUJAKT-UHFFFAOYSA-N

Compound name

5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-N-[(2-fluorophenyl)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]+	485.11916	216.4
[M+Na]+	507.10110	225.3
[M-H]-	483.10460	223.0
[M+NH4]+	502.14570	225.9
[M+K]+	523.07504	217.7
[M+H-H2O]+	467.10914	204.1
[M+HCOO]-	529.11008	235.5
[M+CH3COO]-	543.12573	238.6
[M+Na-2H]-	505.08655	212.9
[M]+	484.11133	221.4
[M]-	484.11243	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.11916

216.4

[M+Na]+

507.10110

225.3

[M-H]-

483.10460

223.0

[M+NH4]+

502.14570

225.9

[M+K]+

523.07504

217.7

[M+H-H2O]+

467.10914

204.1

[M+HCOO]-

529.11008

235.5

[M+CH3COO]-

543.12573

238.6

[M+Na-2H]-

505.08655

212.9

[M]+

484.11133

221.4

[M]-

484.11243

221.4

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

Schembl12230033

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe