CID 71223

Picoprazole

Structural Information

Molecular Formula

C₁₇H₁₇N₃O₃S

SMILES

CC1=C(N=CC=C1)CS(=O)C2=NC3=C(N2)C=C(C(=C3)C(=O)OC)C

InChI

InChI=1S/C17H17N3O3S/c1-10-5-4-6-18-15(10)9-24(22)17-19-13-7-11(2)12(16(21)23-3)8-14(13)20-17/h4-8H,9H2,1-3H3,(H,19,20)

InChIKey

ASSMECARUIRCML-UHFFFAOYSA-N

Compound name

methyl 6-methyl-2-[(3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 12
References: 230
Patents: 343.09906 Da
Monoisotopic Mass: 2.4
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]+	344.106336	178.8
[M+Na]+	366.088278	189.6
[M-H]-	342.091784	182.7
[M+NH4]+	361.132883	191.3
[M+K]+	382.062218	183.9
[M+H-H2O]+	326.096320	170.8
[M+HCOO]-	388.097261	192.7
[M+CH3COO]-	402.112911	208.0
[M+Na-2H]-	364.073726	178.6
[M]+	343.09851142	185.2
[M]-	343.09960858	185.2

Literature stripe

literature stripe

Patent stripe

patents stripe