CID 55971

89457-09-0

Structural Information

Molecular Formula

C₁₁H₉F₃N₂O₂

SMILES

CCOC(=O)C1=CC2=C(C=C1)N=C(N2)C(F)(F)F

InChI

InChI=1S/C11H9F3N2O2/c1-2-18-9(17)6-3-4-7-8(5-6)16-10(15-7)11(12,13)14/h3-5H,2H2,1H3,(H,15,16)

InChIKey

WOQXCSGTWFKUSU-UHFFFAOYSA-N

Compound name

ethyl 2-(trifluoromethyl)-3H-benzimidazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 20
Patents: 258.0616 Da
Monoisotopic Mass: 3.1
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]+	259.068876	152.0
[M+Na]+	281.050818	162.9
[M-H]-	257.054324	149.6
[M+NH4]+	276.095423	168.8
[M+K]+	297.024758	158.6
[M+H-H2O]+	241.058860	142.9
[M+HCOO]-	303.059801	168.7
[M+CH3COO]-	317.075451	190.8
[M+Na-2H]-	279.036266	156.7
[M]+	258.06105142	151.0
[M]-	258.06214858	151.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe