PubChemLite - Schembl12229977 (C24H22ClFN3O3P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H22ClFN3O3P/c1-14-8-15(2)10-18(9-14)33(31,32-3)23-19-11-17(25)4-5-21(19)29-22(23)24(30)28-12-16-6-7-27-13-20(16)26/h4-11,13,29H,12H2,1-3H3,(H,28,30)

InChIKey

BWGAQVNLVZZSIX-UHFFFAOYSA-N

Compound name

5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-N-[(3-fluoropyridin-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]+	486.11443	215.6
[M+Na]+	508.09637	224.7
[M-H]-	484.09987	221.1
[M+NH4]+	503.14097	223.6
[M+K]+	524.07031	217.1
[M+H-H2O]+	468.10441	202.5
[M+HCOO]-	530.10535	233.6
[M+CH3COO]-	544.12100	238.3
[M+Na-2H]-	506.08182	212.7
[M]+	485.10660	220.5
[M]-	485.10770	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.11443

215.6

[M+Na]+

508.09637

224.7

[M-H]-

484.09987

221.1

[M+NH4]+

503.14097

223.6

[M+K]+

524.07031

217.1

[M+H-H2O]+

468.10441

202.5

[M+HCOO]-

530.10535

233.6

[M+CH3COO]-

544.12100

238.3

[M+Na-2H]-

506.08182

212.7

[M]+

485.10660

220.5

[M]-

485.10770

220.5

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

Schembl12229977

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe