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

13
Patents

401.0657 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.072976 187.4
[M+Na]+ 424.054918 197.8
[M-H]- 400.058424 186.4
[M+NH4]+ 419.099523 196.2
[M+K]+ 440.028858 186.1
[M+H-H2O]+ 384.062960 181.8
[M+HCOO]- 446.063901 196.4
[M+CH3COO]- 460.079551 204.0
[M+Na-2H]- 422.040366 193.4
[M]+ 401.06515142 186.8
[M]- 401.06624858 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