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

literature stripe

Patent stripe

patents stripe