CID 13483328

2-chlorocyclohexane-1,3-dione

Structural Information

Molecular Formula
C6H7ClO2
SMILES
C1CC(=O)C(C(=O)C1)Cl
InChI
InChI=1S/C6H7ClO2/c7-6-4(8)2-1-3-5(6)9/h6H,1-3H2
InChIKey
ZJDBNSUHNOIEBS-UHFFFAOYSA-N
Compound name
2-chlorocyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

146.01346 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.02074 124.1
[M+Na]+ 169.00268 132.9
[M-H]- 145.00618 127.8
[M+NH4]+ 164.04728 146.5
[M+K]+ 184.97662 130.3
[M+H-H2O]+ 129.01072 120.5
[M+HCOO]- 191.01166 141.6
[M+CH3COO]- 205.02731 171.8
[M+Na-2H]- 166.98813 129.3
[M]+ 146.01291 122.8
[M]- 146.01401 122.8
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