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

20
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 181.5
[M+Na]+ 408.06002 191.5
[M-H]- 384.06352 180.2
[M+NH4]+ 403.10462 191.0
[M+K]+ 424.03396 179.7
[M+H-H2O]+ 368.06806 175.6
[M+HCOO]- 430.06900 190.8
[M+CH3COO]- 444.08465 203.0
[M+Na-2H]- 406.04547 184.9
[M]+ 385.07025 180.4
[M]- 385.07135 180.4
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