CID 46781146

110374-16-8

Structural Information

Molecular Formula

C₁₆H₁₇N₃O₂S

SMILES

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

InChI

InChI=1S/C16H17N3O2S/c1-10-6-11(2)15(17-8-10)9-22(20)16-18-13-5-4-12(21-3)7-14(13)19-16/h4-8H,9H2,1-3H3,(H,18,19)

InChIKey

ZMXZYNHJPJEPAE-UHFFFAOYSA-N

Compound name

2-[(3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-methoxy-1H-benzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 315.10416 Da
Monoisotopic Mass: 2.3
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]+	316.111436	171.8
[M+Na]+	338.093378	183.4
[M-H]-	314.096884	175.7
[M+NH4]+	333.137983	185.8
[M+K]+	354.067318	177.3
[M+H-H2O]+	298.101420	163.9
[M+HCOO]-	360.102361	186.7
[M+CH3COO]-	374.118011	183.2
[M+Na-2H]-	336.078826	172.9
[M]+	315.10361142	177.8
[M]-	315.10470858	177.8

Literature stripe

literature stripe

Patent stripe

patents stripe