CID 20695566

863029-89-4

Structural Information

Molecular Formula
C16H16ClN3O2S
SMILES
CC1=CN=C(C(=C1Cl)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC
InChI
InChI=1S/C16H16ClN3O2S/c1-9-7-18-14(10(2)15(9)17)8-23(21)16-19-12-5-4-11(22-3)6-13(12)20-16/h4-7H,8H2,1-3H3,(H,19,20)
InChIKey
LZEPUBIBIWJUSW-UHFFFAOYSA-N
Compound name
2-[(4-chloro-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-methoxy-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

349.0652 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.072476 177.3
[M+Na]+ 372.054418 190.2
[M-H]- 348.057924 181.4
[M+NH4]+ 367.099023 191.0
[M+K]+ 388.028358 182.9
[M+H-H2O]+ 332.062460 170.0
[M+HCOO]- 394.063401 187.5
[M+CH3COO]- 408.079051 188.6
[M+Na-2H]- 370.039866 177.2
[M]+ 349.06465142 185.6
[M]- 349.06574858 185.6
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