CID 5029

Rabeprazole

Structural Information

Molecular Formula

C₁₈H₂₁N₃O₃S

SMILES

CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCCCOC

InChI

InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)

InChIKey

YREYEVIYCVEVJK-UHFFFAOYSA-N

Compound name

2-[[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methylsulfinyl]-1H-benzimidazole

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 1449
References: 22102
Patents: 359.13037 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

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]+	360.13765	183.0
[M+Na]+	382.11959	192.4
[M-H]-	358.12309	186.1
[M+NH4]+	377.16419	194.6
[M+K]+	398.09353	186.5
[M+H-H2O]+	342.12763	174.2
[M+HCOO]-	404.12857	197.5
[M+CH3COO]-	418.14422	210.0
[M+Na-2H]-	380.10504	184.0
[M]+	359.12982	190.5
[M]-	359.13092	190.5

Literature stripe

literature stripe

Patent stripe

patents stripe