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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	391.069806	183.4
[M+Na]+	413.051748	195.9
[M-H]-	389.055254	180.7
[M+NH4]+	408.096353	195.7
[M+K]+	429.025688	187.0
[M+H-H2O]+	373.059790	171.3
[M+HCOO]-	435.060731	190.2
[M+CH3COO]-	449.076381	215.1
[M+Na-2H]-	411.037196	183.3
[M]+	390.06198142	180.1
[M]-	390.06307858	180.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.