CID 11740183

Rabeprazole sulfone

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

68
Patents

375.12527 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.13255 188.5
[M+Na]+ 398.11449 198.5
[M-H]- 374.11799 191.8
[M+NH4]+ 393.15909 199.5
[M+K]+ 414.08843 192.7
[M+H-H2O]+ 358.12253 180.1
[M+HCOO]- 420.12347 202.7
[M+CH3COO]- 434.13912 211.1
[M+Na-2H]- 396.09994 191.6
[M]+ 375.12472 196.7
[M]- 375.12582 196.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe