CID 155973457

Methyl 3-chloro-5-fluoro-4-nitrobenzoate

Structural Information

Molecular Formula

C₈H₅ClFNO₄

SMILES

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

InChI

InChI=1S/C8H5ClFNO4/c1-15-8(12)4-2-5(9)7(11(13)14)6(10)3-4/h2-3H,1H3

InChIKey

CVBAAQSETGBELZ-UHFFFAOYSA-N

Compound name

methyl 3-chloro-5-fluoro-4-nitrobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 232.98912 Da
Monoisotopic Mass: 2.3
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]+	233.99640	138.6
[M+Na]+	255.97834	151.9
[M+NH4]+	251.02294	145.7
[M+K]+	271.95228	149.4
[M-H]-	231.98184	139.6
[M+Na-2H]-	253.96379	143.9
[M]+	232.98857	140.8
[M]-	232.98967	140.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe