CID 157891

Isobutyl (s)-2-chloropropionate

Structural Information

Molecular Formula

C₇H₁₃ClO₂

SMILES

C[C@@H](C(=O)OCC(C)C)Cl

InChI

InChI=1S/C7H13ClO2/c1-5(2)4-10-7(9)6(3)8/h5-6H,4H2,1-3H3/t6-/m0/s1

InChIKey

AEEGJNJYJCGJFZ-LURJTMIESA-N

Compound name

2-methylpropyl (2S)-2-chloropropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 45
Patents: 164.06041 Da
Monoisotopic Mass: 2.5
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]+	165.067686	133.1
[M+Na]+	187.049628	140.5
[M-H]-	163.053134	133.6
[M+NH4]+	182.094233	154.8
[M+K]+	203.023568	139.5
[M+H-H2O]+	147.057670	129.8
[M+HCOO]-	209.058611	150.0
[M+CH3COO]-	223.074261	179.0
[M+Na-2H]-	185.035076	135.8
[M]+	164.05986142	136.9
[M]-	164.06095858	136.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe