CID 23656392

Pantoprazole n-oxide

Structural Information

Molecular Formula
C16H15F2N3O5S
SMILES
COC1=C(C(=[N+](C=C1)[O-])CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC
InChI
InChI=1S/C16H15F2N3O5S/c1-24-13-5-6-21(22)12(14(13)25-2)8-27(23)16-19-10-4-3-9(26-15(17)18)7-11(10)20-16/h3-7,15H,8H2,1-2H3,(H,19,20)
InChIKey
BHJURHFGXQKOST-UHFFFAOYSA-N
Compound name
6-(difluoromethoxy)-2-[(3,4-dimethoxy-1-oxidopyridin-1-ium-2-yl)methylsulfinyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

399.07004 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.07732 183.6
[M+Na]+ 422.05926 192.8
[M-H]- 398.06276 183.7
[M+NH4]+ 417.10386 192.3
[M+K]+ 438.03320 182.8
[M+H-H2O]+ 382.06730 178.1
[M+HCOO]- 444.06824 194.7
[M+CH3COO]- 458.08389 206.8
[M+Na-2H]- 420.04471 185.2
[M]+ 399.06949 186.6
[M]- 399.07059 186.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe