CID 11263584

13888-03-4

Structural Information

Molecular Formula

C₆H₁₁ClO₂

SMILES

CC(CCCl)C(=O)OC

InChI

InChI=1S/C6H11ClO2/c1-5(3-4-7)6(8)9-2/h5H,3-4H2,1-2H3

InChIKey

ZDDYJHVTUSUPFC-UHFFFAOYSA-N

Compound name

methyl 4-chloro-2-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 177
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	128.7
[M+Na]+	173.03397	136.7
[M-H]-	149.03747	129.2
[M+NH4]+	168.07857	151.0
[M+K]+	189.00791	135.6
[M+H-H2O]+	133.04201	125.5
[M+HCOO]-	195.04295	146.9
[M+CH3COO]-	209.05860	175.2
[M+Na-2H]-	171.01942	133.1
[M]+	150.04420	132.7
[M]-	150.04530	132.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe