CID 3883

Lansoprazole

Structural Information

Molecular Formula
C16H14F3N3O2S
SMILES
CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F
InChI
InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
InChIKey
MJIHNNLFOKEZEW-UHFFFAOYSA-N
Compound name
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

3058
References

37167
Patents

369.0759 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.083176 180.2
[M+Na]+ 392.065118 191.3
[M-H]- 368.068624 179.8
[M+NH4]+ 387.109723 191.6
[M+K]+ 408.039058 184.3
[M+H-H2O]+ 352.073160 169.7
[M+HCOO]- 414.074101 190.4
[M+CH3COO]- 428.089751 209.8
[M+Na-2H]- 390.050566 181.4
[M]+ 369.07535142 182.2
[M]- 369.07644858 182.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe