CID 13612258

Methyl 2,2-dichloro-2-fluoroacetate

Structural Information

Molecular Formula

C₃H₃Cl₂FO₂

SMILES

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

InChI

InChI=1S/C3H3Cl2FO2/c1-8-2(7)3(4,5)6/h1H3

InChIKey

CXTXQBGWWMWLCK-UHFFFAOYSA-N

Compound name

methyl 2,2-dichloro-2-fluoroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 159.94942 Da
Monoisotopic Mass: 1.8
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]+	160.95670	121.2
[M+Na]+	182.93864	131.4
[M-H]-	158.94214	120.5
[M+NH4]+	177.98324	143.5
[M+K]+	198.91258	128.8
[M+H-H2O]+	142.94668	118.8
[M+HCOO]-	204.94762	133.7
[M+CH3COO]-	218.96327	173.2
[M+Na-2H]-	180.92409	127.9
[M]+	159.94887	123.9
[M]-	159.94997	123.9

Literature stripe

literature stripe

Patent stripe

patents stripe