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-dimethylpyridin-2-yl)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]+ 350.07248 177.3
[M+Na]+ 372.05442 190.2
[M-H]- 348.05792 181.4
[M+NH4]+ 367.09902 191.0
[M+K]+ 388.02836 182.9
[M+H-H2O]+ 332.06246 170.0
[M+HCOO]- 394.06340 187.5
[M+CH3COO]- 408.07905 188.6
[M+Na-2H]- 370.03987 177.2
[M]+ 349.06465 185.6
[M]- 349.06575 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