CID 554119

Methyl 4,4-dichlorobutanoate

Structural Information

Molecular Formula

C₅H₈Cl₂O₂

SMILES

COC(=O)CCC(Cl)Cl

InChI

InChI=1S/C5H8Cl2O2/c1-9-5(8)3-2-4(6)7/h4H,2-3H2,1H3

InChIKey

FLTUWIKFBYMPIV-UHFFFAOYSA-N

Compound name

methyl 4,4-dichlorobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
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	128.9
[M+Na]+	192.979348	137.7
[M-H]-	168.982854	129.0
[M+NH4]+	188.023953	150.7
[M+K]+	208.953288	135.0
[M+H-H2O]+	152.987390	126.7
[M+HCOO]-	214.988331	142.4
[M+CH3COO]-	229.003981	177.0
[M+Na-2H]-	190.964796	133.2
[M]+	169.98958142	133.4
[M]-	169.99067858	133.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe