CID 17733354

Methyl 3-chloro-4-fluorobenzoate

Structural Information

Molecular Formula

C₈H₆ClFO₂

SMILES

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

InChI

InChI=1S/C8H6ClFO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,1H3

InChIKey

RUTYNTBIMOCJMW-UHFFFAOYSA-N

Compound name

methyl 3-chloro-4-fluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 91
Patents: 188.00403 Da
Monoisotopic Mass: 2.6
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]+	189.01131	132.8
[M+Na]+	210.99325	146.3
[M+NH4]+	206.03785	141.1
[M+K]+	226.96719	139.9
[M-H]-	186.99675	133.4
[M+Na-2H]-	208.97870	139.5
[M]+	188.00348	135.1
[M]-	188.00458	135.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe