CID 3021429

89344-85-4

Structural Information

Molecular Formula
C8H13ClO2
SMILES
CCCCC1CC(C(=O)O1)Cl
InChI
InChI=1S/C8H13ClO2/c1-2-3-4-6-5-7(9)8(10)11-6/h6-7H,2-5H2,1H3
InChIKey
JRJNBIWGQOPZJU-UHFFFAOYSA-N
Compound name
5-butyl-3-chlorooxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

176.06041 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.067686 136.9
[M+Na]+ 199.049628 145.5
[M-H]- 175.053134 140.9
[M+NH4]+ 194.094233 158.8
[M+K]+ 215.023568 143.6
[M+H-H2O]+ 159.057670 133.1
[M+HCOO]- 221.058611 154.6
[M+CH3COO]- 235.074261 178.4
[M+Na-2H]- 197.035076 140.5
[M]+ 176.05986142 139.5
[M]- 176.06095858 139.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe