CID 57443313

959632-17-8

Structural Information

Molecular Formula

C₁₀H₇F₃O₃

SMILES

COC(=O)C1=CC(=CC(=C1)C=O)C(F)(F)F

InChI

InChI=1S/C10H7F3O3/c1-16-9(15)7-2-6(5-14)3-8(4-7)10(11,12)13/h2-5H,1H3

InChIKey

YFEHZLHUOABJFH-UHFFFAOYSA-N

Compound name

methyl 3-formyl-5-(trifluoromethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 232.03473 Da
Monoisotopic Mass: 2.1
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]+	233.04201	142.5
[M+Na]+	255.02395	152.3
[M-H]-	231.02745	142.9
[M+NH4]+	250.06855	160.8
[M+K]+	270.99789	150.2
[M+H-H2O]+	215.03199	134.6
[M+HCOO]-	277.03293	162.1
[M+CH3COO]-	291.04858	189.0
[M+Na-2H]-	253.00940	146.7
[M]+	232.03418	141.6
[M]-	232.03528	141.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe