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

39
Patents

182.01346 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.020736 132.4
[M+Na]+ 205.002678 141.6
[M-H]- 181.006184 136.5
[M+NH4]+ 200.047283 153.3
[M+K]+ 220.976618 138.5
[M+H-H2O]+ 165.010720 128.1
[M+HCOO]- 227.011661 151.4
[M+CH3COO]- 241.027311 180.3
[M+Na-2H]- 202.988126 137.2
[M]+ 182.01291142 135.0
[M]- 182.01400858 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