CID 493275

6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1h-benzimidazole

Structural Information

Molecular Formula
C16H13F3N2S
SMILES
CC1=CC2=C(C=C1)N=C(N2)SCC3=CC(=CC=C3)C(F)(F)F
InChI
InChI=1S/C16H13F3N2S/c1-10-5-6-13-14(7-10)21-15(20-13)22-9-11-3-2-4-12(8-11)16(17,18)19/h2-8H,9H2,1H3,(H,20,21)
InChIKey
AWQVLGGKIBYZHC-UHFFFAOYSA-N
Compound name
6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.07516 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.08244 169.4
[M+Na]+ 345.06438 181.3
[M-H]- 321.06788 170.3
[M+NH4]+ 340.10898 184.5
[M+K]+ 361.03832 173.3
[M+H-H2O]+ 305.07242 159.7
[M+HCOO]- 367.07336 181.5
[M+CH3COO]- 381.08901 180.1
[M+Na-2H]- 343.04983 171.2
[M]+ 322.07461 169.5
[M]- 322.07571 169.5
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

No patent data available for this compound.