CID 23656863

Lansoprazole n-oxide

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

385.0708 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.07808 174.6
[M+Na]+ 408.06002 185.6
[M+NH4]+ 403.10462 178.5
[M+K]+ 424.03396 182.9
[M-H]- 384.06352 172.2
[M+Na-2H]- 406.04547 178.3
[M]+ 385.07025 175.5
[M]- 385.07135 175.5
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