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

36
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 176.9
[M+Na]+ 356.05947 193.8
[M+NH4]+ 351.10407 185.4
[M+K]+ 372.03341 184.5
[M-H]- 332.06297 180.4
[M+Na-2H]- 354.04492 183.9
[M]+ 333.06970 181.3
[M]- 333.07080 181.3
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