CID 493276

2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-6-methyl-1h-benzimidazole

Structural Information

Molecular Formula
C17H12F6N2S
SMILES
CC1=CC2=C(C=C1)N=C(N2)SCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C17H12F6N2S/c1-9-2-3-13-14(4-9)25-15(24-13)26-8-10-5-11(16(18,19)20)7-12(6-10)17(21,22)23/h2-7H,8H2,1H3,(H,24,25)
InChIKey
UAXGTSDHXHOUQB-UHFFFAOYSA-N
Compound name
2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-6-methyl-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.06253 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.06981 183.4
[M+Na]+ 413.05175 195.9
[M-H]- 389.05525 180.7
[M+NH4]+ 408.09635 195.7
[M+K]+ 429.02569 187.0
[M+H-H2O]+ 373.05979 171.3
[M+HCOO]- 435.06073 190.2
[M+CH3COO]- 449.07638 215.1
[M+Na-2H]- 411.03720 183.3
[M]+ 390.06198 180.1
[M]- 390.06308 180.1
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

No patent data available for this compound.