CID 141118

Phenyl beta-chloropropionate

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)OC(=O)CCCl

InChI

InChI=1S/C9H9ClO2/c10-7-6-9(11)12-8-4-2-1-3-5-8/h1-5H,6-7H2

InChIKey

RAFRTSDUWORDLA-UHFFFAOYSA-N

Compound name

phenyl 3-chloropropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8915
Patents: 184.02911 Da
Monoisotopic Mass: 2.4
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]+	185.03639	135.2
[M+Na]+	207.01833	143.5
[M-H]-	183.02183	138.7
[M+NH4]+	202.06293	155.8
[M+K]+	222.99227	140.5
[M+H-H2O]+	167.02637	130.3
[M+HCOO]-	229.02731	154.9
[M+CH3COO]-	243.04296	178.5
[M+Na-2H]-	205.00378	141.8
[M]+	184.02856	138.6
[M]-	184.02966	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe