CID 71749087

5-hydroxy lansoprazole sulfide

Structural Information

Molecular Formula
C16H14F3N3O2S
SMILES
CC1=C(C=CN=C1CSC2=NC3=C(N2)C=C(C=C3)O)OCC(F)(F)F
InChI
InChI=1S/C16H14F3N3O2S/c1-9-13(20-5-4-14(9)24-8-16(17,18)19)7-25-15-21-11-3-2-10(23)6-12(11)22-15/h2-6,23H,7-8H2,1H3,(H,21,22)
InChIKey
KLUQLARNZLTQBV-UHFFFAOYSA-N
Compound name
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfanyl]-3H-benzimidazol-5-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4
Patents

369.0759 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.08318 180.7
[M+Na]+ 392.06512 192.3
[M-H]- 368.06862 179.2
[M+NH4]+ 387.10972 191.7
[M+K]+ 408.03906 184.5
[M+H-H2O]+ 352.07316 170.5
[M+HCOO]- 414.07410 190.2
[M+CH3COO]- 428.08975 208.6
[M+Na-2H]- 390.05057 181.8
[M]+ 369.07535 182.5
[M]- 369.07645 182.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe