CID 23656862

Lansoprazole sulfone n-oxide

Structural Information

Molecular Formula
C16H14F3N3O4S
SMILES
CC1=C(C=C[N+](=C1CS(=O)(=O)C2=NC3=CC=CC=C3N2)[O-])OCC(F)(F)F
InChI
InChI=1S/C16H14F3N3O4S/c1-10-13(22(23)7-6-14(10)26-9-16(17,18)19)8-27(24,25)15-20-11-4-2-3-5-12(11)21-15/h2-7H,8-9H2,1H3,(H,20,21)
InChIKey
RQCPAMTYJRPELQ-UHFFFAOYSA-N
Compound name
2-[[3-methyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-2-yl]methylsulfonyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

401.0657 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.07298 187.4
[M+Na]+ 424.05492 197.8
[M-H]- 400.05842 186.4
[M+NH4]+ 419.09952 196.2
[M+K]+ 440.02886 186.1
[M+H-H2O]+ 384.06296 181.8
[M+HCOO]- 446.06390 196.4
[M+CH3COO]- 460.07955 204.0
[M+Na-2H]- 422.04037 193.4
[M]+ 401.06515 186.8
[M]- 401.06625 186.8
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