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

23
Patents

385.0708 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.078076 181.5
[M+Na]+ 408.060018 191.5
[M-H]- 384.063524 180.2
[M+NH4]+ 403.104623 191.0
[M+K]+ 424.033958 179.7
[M+H-H2O]+ 368.068060 175.6
[M+HCOO]- 430.069001 190.8
[M+CH3COO]- 444.084651 203.0
[M+Na-2H]- 406.045466 184.9
[M]+ 385.07025142 180.4
[M]- 385.07134858 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