PubChemLite - Schembl12230095 (C24H22ClFN3O4P)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)P(=O)(C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC4=C(C=[N+](C=C4)[O-])F)OC)C

InChI

InChI=1S/C24H22ClFN3O4P/c1-14-8-15(2)10-18(9-14)34(32,33-3)23-19-11-17(25)4-5-21(19)28-22(23)24(30)27-12-16-6-7-29(31)13-20(16)26/h4-11,13,28H,12H2,1-3H3,(H,27,30)

InChIKey

YMDXKVHYWSUUNM-UHFFFAOYSA-N

Compound name

5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-N-[(3-fluoro-1-oxidopyridin-1-ium-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]+	502.10933	218.2
[M+Na]+	524.09127	225.7
[M-H]-	500.09477	222.6
[M+NH4]+	519.13587	224.3
[M+K]+	540.06521	213.9
[M+H-H2O]+	484.09931	210.0
[M+HCOO]-	546.10025	235.0
[M+CH3COO]-	560.11590	231.0
[M+Na-2H]-	522.07672	218.2
[M]+	501.10150	220.5
[M]-	501.10260	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.10933

218.2

[M+Na]+

524.09127

225.7

[M-H]-

500.09477

222.6

[M+NH4]+

519.13587

224.3

[M+K]+

540.06521

213.9

[M+H-H2O]+

484.09931

210.0

[M+HCOO]-

546.10025

235.0

[M+CH3COO]-

560.11590

231.0

[M+Na-2H]-

522.07672

218.2

[M]+

501.10150

220.5

[M]-

501.10260

220.5

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

Schembl12230095

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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