PubChemLite - Pantoprazole (C16H15F2N3O4S)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC

InChI

InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)

InChIKey

IQPSEEYGBUAQFF-UHFFFAOYSA-N

Compound name

6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]-1H-benzimidazole

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]+	384.08241	183.5
[M+Na]+	406.06435	194.3
[M+NH4]+	401.10895	187.5
[M+K]+	422.03829	189.5
[M-H]-	382.06785	181.5
[M+Na-2H]-	404.04980	187.1
[M]+	383.07458	184.6
[M]-	383.07568	184.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.08241

183.5

[M+Na]+

406.06435

194.3

[M+NH4]+

401.10895

187.5

[M+K]+

422.03829

189.5

[M-H]-

382.06785

181.5

[M+Na-2H]-

404.04980

187.1

[M]+

383.07458

184.6

[M]-

383.07568

184.6

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

Pantoprazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe