CID 543185

Methyl 3-chloro-2,2-dimethylpropanoate

Structural Information

Molecular Formula

C₆H₁₁ClO₂

SMILES

CC(C)(CCl)C(=O)OC

InChI

InChI=1S/C6H11ClO2/c1-6(2,4-7)5(8)9-3/h4H2,1-3H3

InChIKey

CKYBSQGDQJXNSB-UHFFFAOYSA-N

Compound name

methyl 3-chloro-2,2-dimethylpropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 334
Patents: 150.04475 Da
Monoisotopic Mass: 1.6
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]+	151.052026	128.3
[M+Na]+	173.033968	137.0
[M-H]-	149.037474	129.1
[M+NH4]+	168.078573	150.8
[M+K]+	189.007908	135.7
[M+H-H2O]+	133.042010	125.6
[M+HCOO]-	195.042951	145.9
[M+CH3COO]-	209.058601	174.6
[M+Na-2H]-	171.019416	134.6
[M]+	150.04420142	132.4
[M]-	150.04529858	132.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe