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

5
Patents

399.07004 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.077316 183.6
[M+Na]+ 422.059258 192.8
[M-H]- 398.062764 183.7
[M+NH4]+ 417.103863 192.3
[M+K]+ 438.033198 182.8
[M+H-H2O]+ 382.067300 178.1
[M+HCOO]- 444.068241 194.7
[M+CH3COO]- 458.083891 206.8
[M+Na-2H]- 420.044706 185.2
[M]+ 399.06949142 186.6
[M]- 399.07058858 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