CID 40616

53102-14-0

Structural Information

Molecular Formula
C5H5ClO
SMILES
C1CC(=O)C=C1Cl
InChI
InChI=1S/C5H5ClO/c6-4-1-2-5(7)3-4/h3H,1-2H2
InChIKey
KGKOCLPNPRMNSQ-UHFFFAOYSA-N
Compound name
3-chlorocyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

116.00289 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.01017 118.4
[M+Na]+ 138.99211 128.4
[M-H]- 114.99561 122.3
[M+NH4]+ 134.03671 143.7
[M+K]+ 154.96605 125.7
[M+H-H2O]+ 99.000150 114.8
[M+HCOO]- 161.00109 139.3
[M+CH3COO]- 175.01674 165.9
[M+Na-2H]- 136.97756 124.3
[M]+ 116.00234 118.9
[M]- 116.00344 118.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe