CID 58644949

Methyl 2,3,4-trifluoro-5-nitrobenzoate

Structural Information

Molecular Formula

C₈H₄F₃NO₄

SMILES

COC(=O)C1=CC(=C(C(=C1F)F)F)[N+](=O)[O-]

InChI

InChI=1S/C8H4F3NO4/c1-16-8(13)3-2-4(12(14)15)6(10)7(11)5(3)9/h2H,1H3

InChIKey

KLHGRWQHRLWLEB-UHFFFAOYSA-N

Compound name

methyl 2,3,4-trifluoro-5-nitrobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 235.00925 Da
Monoisotopic Mass: 1.9
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]+	236.01653	142.6
[M+Na]+	257.99847	152.7
[M+NH4]+	253.04307	147.2
[M+K]+	273.97241	151.2
[M-H]-	234.00197	140.3
[M+Na-2H]-	255.98392	145.6
[M]+	235.00870	142.9
[M]-	235.00980	142.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe