CID 16095899

Rabeprazole n-oxide

Structural Information

Molecular Formula
C18H21N3O4S
SMILES
CC1=C(C=C[N+](=C1CS(=O)C2=NC3=CC=CC=C3N2)[O-])OCCCOC
InChI
InChI=1S/C18H21N3O4S/c1-13-16(21(22)9-8-17(13)25-11-5-10-24-2)12-26(23)18-19-14-6-3-4-7-15(14)20-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,19,20)
InChIKey
ZOEQFVVMBAVTRU-UHFFFAOYSA-N
Compound name
2-[[4-(3-methoxypropoxy)-3-methyl-1-oxidopyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

375.12527 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.13255 186.5
[M+Na]+ 398.11449 194.7
[M-H]- 374.11799 188.5
[M+NH4]+ 393.15909 196.2
[M+K]+ 414.08843 184.0
[M+H-H2O]+ 358.12253 182.2
[M+HCOO]- 420.12347 199.9
[M+CH3COO]- 434.13912 203.3
[M+Na-2H]- 396.09994 189.2
[M]+ 375.12472 190.8
[M]- 375.12582 190.8
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