CID 55935

89426-88-0

Structural Information

Molecular Formula

C₁₀H₇F₃N₂O₂

SMILES

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

InChI

InChI=1S/C10H7F3N2O2/c1-17-8(16)5-2-3-6-7(4-5)15-9(14-6)10(11,12)13/h2-4H,1H3,(H,14,15)

InChIKey

PHZVAKSKMBVEHM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 34
Patents: 244.04596 Da
Monoisotopic Mass: 2.7
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]+	245.05324	147.2
[M+Na]+	267.03518	158.6
[M-H]-	243.03868	145.0
[M+NH4]+	262.07978	164.6
[M+K]+	283.00912	154.5
[M+H-H2O]+	227.04322	138.4
[M+HCOO]-	289.04416	164.3
[M+CH3COO]-	303.05981	187.8
[M+Na-2H]-	265.02063	152.5
[M]+	244.04541	145.9
[M]-	244.04651	145.9

Literature stripe

literature stripe

Patent stripe

patents stripe