CID 1094080

103577-40-8

Structural Information

Molecular Formula
C16H14F3N3OS
SMILES
CC1=C(C=CN=C1CSC2=NC3=CC=CC=C3N2)OCC(F)(F)F
InChI
InChI=1S/C16H14F3N3OS/c1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-24-15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
InChIKey
CCHLMSUZHFPSFC-UHFFFAOYSA-N
Compound name
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfanyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

474
Patents

353.08096 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.08824 177.1
[M+Na]+ 376.07018 187.9
[M+NH4]+ 371.11478 182.0
[M+K]+ 392.04412 181.4
[M-H]- 352.07368 174.9
[M+Na-2H]- 374.05563 181.7
[M]+ 353.08041 178.3
[M]- 353.08151 178.3
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