CID 9800271

5-hydroxylansoprazole

Structural Information

Molecular Formula
C16H14F3N3O3S
SMILES
CC1=C(C=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)O)OCC(F)(F)F
InChI
InChI=1S/C16H14F3N3O3S/c1-9-13(20-5-4-14(9)25-8-16(17,18)19)7-26(24)15-21-11-3-2-10(23)6-12(11)22-15/h2-6,23H,7-8H2,1H3,(H,21,22)
InChIKey
IDCLTMRSSAXUNY-UHFFFAOYSA-N
Compound name
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-3H-benzimidazol-5-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

273
Patents

385.0708 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.078076 183.3
[M+Na]+ 408.060018 194.4
[M-H]- 384.063524 182.0
[M+NH4]+ 403.104623 193.4
[M+K]+ 424.033958 187.3
[M+H-H2O]+ 368.068060 173.3
[M+HCOO]- 430.069001 192.2
[M+CH3COO]- 444.084651 210.9
[M+Na-2H]- 406.045466 183.8
[M]+ 385.07025142 185.3
[M]- 385.07134858 185.3
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