CID 10385385

Lansoprazole sulfone

Structural Information

Molecular Formula
C16H14F3N3O3S
SMILES
CC1=C(C=CN=C1CS(=O)(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F
InChI
InChI=1S/C16H14F3N3O3S/c1-10-13(20-7-6-14(10)25-9-16(17,18)19)8-26(23,24)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
InChIKey
TVMJMCGRSSSSDJ-UHFFFAOYSA-N
Compound name
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

21
References

138
Patents

385.0708 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.078076 185.9
[M+Na]+ 408.060018 197.5
[M-H]- 384.063524 185.7
[M+NH4]+ 403.104623 196.5
[M+K]+ 424.033958 190.6
[M+H-H2O]+ 368.068060 175.7
[M+HCOO]- 430.069001 195.8
[M+CH3COO]- 444.084651 210.9
[M+Na-2H]- 406.045466 189.2
[M]+ 385.07025142 188.4
[M]- 385.07134858 188.4
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