CID 90478568

5-hydroxylansoprazole sulfone

Structural Information

Molecular Formula
C16H14F3N3O4S
SMILES
CC1=C(C=CN=C1CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)O)OCC(F)(F)F
InChI
InChI=1S/C16H14F3N3O4S/c1-9-13(20-5-4-14(9)26-8-16(17,18)19)7-27(24,25)15-21-11-3-2-10(23)6-12(11)22-15/h2-6,23H,7-8H2,1H3,(H,21,22)
InChIKey
FJCXMOYNXRDYCX-UHFFFAOYSA-N
Compound name
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfonyl]-3H-benzimidazol-5-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

401.0657 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.07298 188.9
[M+Na]+ 424.05492 200.4
[M-H]- 400.05842 187.7
[M+NH4]+ 419.09952 198.2
[M+K]+ 440.02886 193.5
[M+H-H2O]+ 384.06296 179.2
[M+HCOO]- 446.06390 197.4
[M+CH3COO]- 460.07955 212.1
[M+Na-2H]- 422.04037 191.6
[M]+ 401.06515 191.4
[M]- 401.06625 191.4
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