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)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

512
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.