CID 71315703

4-desmethoxy omeprazole sulfide

Structural Information

Molecular Formula
C16H17N3OS
SMILES
CC1=CC(=C(N=C1)CSC2=NC3=C(N2)C=C(C=C3)OC)C
InChI
InChI=1S/C16H17N3OS/c1-10-6-11(2)15(17-8-10)9-21-16-18-13-5-4-12(20-3)7-14(13)19-16/h4-8H,9H2,1-3H3,(H,18,19)
InChIKey
YTUHHMNQRUNZTP-UHFFFAOYSA-N
Compound name
2-[(3,5-dimethylpyridin-2-yl)methylsulfanyl]-6-methoxy-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

299.10922 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.11650 168.5
[M+Na]+ 322.09844 180.6
[M-H]- 298.10194 172.3
[M+NH4]+ 317.14304 183.4
[M+K]+ 338.07238 173.9
[M+H-H2O]+ 282.10648 160.6
[M+HCOO]- 344.10742 184.2
[M+CH3COO]- 358.12307 180.3
[M+Na-2H]- 320.08389 170.5
[M]+ 299.10867 174.5
[M]- 299.10977 174.5
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