CID 11822979

475977-81-2

Structural Information

Molecular Formula

C₁₅H₁₁F₃N₂S

SMILES

C1=CC=C2C(=C1)NC(=N2)SCC3=CC=C(C=C3)C(F)(F)F

InChI

InChI=1S/C15H11F3N2S/c16-15(17,18)11-7-5-10(6-8-11)9-21-14-19-12-3-1-2-4-13(12)20-14/h1-8H,9H2,(H,19,20)

InChIKey

JUAXJCTWTHXKOQ-UHFFFAOYSA-N

Compound name

2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-benzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 308.0595 Da
Monoisotopic Mass: 4.5
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]+	309.06678	164.4
[M+Na]+	331.04872	175.9
[M-H]-	307.05222	165.1
[M+NH4]+	326.09332	179.8
[M+K]+	347.02266	168.2
[M+H-H2O]+	291.05676	154.6
[M+HCOO]-	353.05770	176.9
[M+CH3COO]-	367.07335	175.3
[M+Na-2H]-	329.03417	167.5
[M]+	308.05895	163.8
[M]-	308.06005	163.8

Literature stripe

literature stripe

Patent stripe

patents stripe