CID 86600

Ethyl 2,2-dichloropropionate

Structural Information

Molecular Formula

C₅H₈Cl₂O₂

SMILES

CCOC(=O)C(C)(Cl)Cl

InChI

InChI=1S/C5H8Cl2O2/c1-3-9-4(8)5(2,6)7/h3H2,1-2H3

InChIKey

TWJKBMRWJYYYFO-UHFFFAOYSA-N

Compound name

ethyl 2,2-dichloropropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 170
Patents: 169.99013 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]+	170.997406	129.1
[M+Na]+	192.979348	138.5
[M-H]-	168.982854	129.5
[M+NH4]+	188.023953	151.1
[M+K]+	208.953288	135.8
[M+H-H2O]+	152.987390	127.3
[M+HCOO]-	214.988331	142.0
[M+CH3COO]-	229.003981	176.5
[M+Na-2H]-	190.964796	135.2
[M]+	169.98958142	133.7
[M]-	169.99067858	133.7

Literature stripe

literature stripe

Patent stripe

patents stripe