CID 543185

21491-96-3

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

1
Annotation Hits: 0
References: 71
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]+	151.05203	128.9
[M+Na]+	173.03397	139.8
[M+NH4]+	168.07857	136.9
[M+K]+	189.00791	135.1
[M-H]-	149.03747	127.5
[M+Na-2H]-	171.01942	132.8
[M]+	150.04420	130.3
[M]-	150.04530	130.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe