CID 69652

Isopropyl 3-chloropropionate

Structural Information

Molecular Formula

C₆H₁₁ClO₂

SMILES

CC(C)OC(=O)CCCl

InChI

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

InChIKey

YPAMSUOJRFMSIA-UHFFFAOYSA-N

Compound name

propan-2-yl 3-chloropropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 71
Patents: 150.04475 Da
Monoisotopic Mass: 1.4
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	128.7
[M+Na]+	173.033968	136.7
[M-H]-	149.037474	129.2
[M+NH4]+	168.078573	151.0
[M+K]+	189.007908	135.6
[M+H-H2O]+	133.042010	125.5
[M+HCOO]-	195.042951	146.9
[M+CH3COO]-	209.058601	175.2
[M+Na-2H]-	171.019416	133.1
[M]+	150.04420142	132.7
[M]-	150.04529858	132.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe