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

265
Patents

385.0708 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.07808 183.3
[M+Na]+ 408.06002 194.4
[M-H]- 384.06352 182.0
[M+NH4]+ 403.10462 193.4
[M+K]+ 424.03396 187.3
[M+H-H2O]+ 368.06806 173.3
[M+HCOO]- 430.06900 192.2
[M+CH3COO]- 444.08465 210.9
[M+Na-2H]- 406.04547 183.8
[M]+ 385.07025 185.3
[M]- 385.07135 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.