CID 101164

31167-90-5

Structural Information

Molecular Formula

SMILES

C1COC(=O)C1Cl

InChI

InChI=1S/C4H5ClO2/c5-3-1-2-7-4(3)6/h3H,1-2H2

InChIKey

OARNHESMASZJCO-UHFFFAOYSA-N

Compound name

3-chlorooxolan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 238
Patents: 119.99781 Da
Monoisotopic Mass: 0.9
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]+	121.00509	118.5
[M+Na]+	142.98703	127.8
[M-H]-	118.99053	122.8
[M+NH4]+	138.03163	142.2
[M+K]+	158.96097	127.0
[M+H-H2O]+	102.99507	115.1
[M+HCOO]-	164.99601	137.5
[M+CH3COO]-	179.01166	165.2
[M+Na-2H]-	140.97248	124.9
[M]+	119.99726	119.2
[M]-	119.99836	119.2

Literature stripe

literature stripe

Patent stripe

patents stripe