CID 9797740

4-desmethoxy-4-chloro omeprazole sulfide

Structural Information

Molecular Formula
C16H16ClN3OS
SMILES
CC1=CN=C(C(=C1Cl)C)CSC2=NC3=C(N2)C=C(C=C3)OC
InChI
InChI=1S/C16H16ClN3OS/c1-9-7-18-14(10(2)15(9)17)8-22-16-19-12-5-4-11(21-3)6-13(12)20-16/h4-7H,8H2,1-3H3,(H,19,20)
InChIKey
UPVARCHBWKDWRW-UHFFFAOYSA-N
Compound name
2-[(4-chloro-3,5-dimethylpyridin-2-yl)methylsulfanyl]-6-methoxy-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

333.07025 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.07753 174.7
[M+Na]+ 356.05947 188.1
[M-H]- 332.06297 178.6
[M+NH4]+ 351.10407 189.3
[M+K]+ 372.03341 180.2
[M+H-H2O]+ 316.06751 167.3
[M+HCOO]- 378.06845 185.6
[M+CH3COO]- 392.08410 186.3
[M+Na-2H]- 354.04492 175.5
[M]+ 333.06970 182.9
[M]- 333.07080 182.9
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