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
3
Annotation Hits

11
References

483
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 177.2
[M+Na]+ 376.07018 188.8
[M-H]- 352.07368 176.7
[M+NH4]+ 371.11478 189.5
[M+K]+ 392.04412 181.2
[M+H-H2O]+ 336.07822 166.6
[M+HCOO]- 398.07916 188.2
[M+CH3COO]- 412.09481 186.9
[M+Na-2H]- 374.05563 179.1
[M]+ 353.08041 179.1
[M]- 353.08151 179.1
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