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

1
Annotation Hits: 0
References: 77
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]+	151.05203	128.4
[M+Na]+	173.03397	139.3
[M+NH4]+	168.07857	136.5
[M+K]+	189.00791	134.1
[M-H]-	149.03747	127.4
[M+Na-2H]-	171.01942	132.1
[M]+	150.04420	129.8
[M]-	150.04530	129.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe