CID 568345

3-chlorocyclohex-2-en-1-one

Structural Information

Molecular Formula
C6H7ClO
SMILES
C1CC(=CC(=O)C1)Cl
InChI
InChI=1S/C6H7ClO/c7-5-2-1-3-6(8)4-5/h4H,1-3H2
InChIKey
HGTXPEOKLIDWIK-UHFFFAOYSA-N
Compound name
3-chlorocyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

135
Patents

130.01854 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.02582 121.1
[M+Na]+ 153.00776 129.7
[M-H]- 129.01126 124.7
[M+NH4]+ 148.05236 144.1
[M+K]+ 168.98170 127.0
[M+H-H2O]+ 113.01580 117.3
[M+HCOO]- 175.01674 139.6
[M+CH3COO]- 189.03239 169.1
[M+Na-2H]- 150.99321 127.9
[M]+ 130.01799 120.1
[M]- 130.01909 120.1
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