CID 13585598

10557-17-2

Structural Information

Molecular Formula
C9H7ClO2
SMILES
CC(=O)C(=O)C1=CC(=CC=C1)Cl
InChI
InChI=1S/C9H7ClO2/c1-6(11)9(12)7-3-2-4-8(10)5-7/h2-5H,1H3
InChIKey
OXRBHYVHVKOEQX-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)propane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

182.01346 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.02074 132.4
[M+Na]+ 205.00268 141.6
[M-H]- 181.00618 136.5
[M+NH4]+ 200.04728 153.3
[M+K]+ 220.97662 138.5
[M+H-H2O]+ 165.01072 128.1
[M+HCOO]- 227.01166 151.4
[M+CH3COO]- 241.02731 180.3
[M+Na-2H]- 202.98813 137.2
[M]+ 182.01291 135.0
[M]- 182.01401 135.0
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