PubChemLite - Schembl12229661 (C22H17ClF2N3O4P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H17ClF2N3O4P/c1-32-33(31,17-10-15(24)9-16(25)11-17)21-18-8-14(23)2-3-19(18)27-20(21)22(29)26-12-13-4-6-28(30)7-5-13/h2-11,27H,12H2,1H3,(H,26,29)

InChIKey

CWUVQNBGZBYOFW-UHFFFAOYSA-N

Compound name

5-chloro-3-[(3,5-difluorophenyl)-methoxyphosphoryl]-N-[(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]+	492.06862	210.2
[M+Na]+	514.05056	217.9
[M-H]-	490.05406	213.2
[M+NH4]+	509.09516	216.4
[M+K]+	530.02450	205.8
[M+H-H2O]+	474.05860	201.1
[M+HCOO]-	536.05954	226.7
[M+CH3COO]-	550.07519	226.6
[M+Na-2H]-	512.03601	211.4
[M]+	491.06079	210.6
[M]-	491.06189	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.06862

210.2

[M+Na]+

514.05056

217.9

[M-H]-

490.05406

213.2

[M+NH4]+

509.09516

216.4

[M+K]+

530.02450

205.8

[M+H-H2O]+

474.05860

201.1

[M+HCOO]-

536.05954

226.7

[M+CH3COO]-

550.07519

226.6

[M+Na-2H]-

512.03601

211.4

[M]+

491.06079

210.6

[M]-

491.06189

210.6

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

Schembl12229661

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe