CID 5081748

1,2-dibenzoyl-1-chloroethane

Structural Information

Molecular Formula
C16H13ClO2
SMILES
C1=CC=C(C=C1)C(=O)CC(C(=O)C2=CC=CC=C2)Cl
InChI
InChI=1S/C16H13ClO2/c17-14(16(19)13-9-5-2-6-10-13)11-15(18)12-7-3-1-4-8-12/h1-10,14H,11H2
InChIKey
QIXMGGCRIXCOHY-UHFFFAOYSA-N
Compound name
2-chloro-1,4-diphenylbutane-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

272.0604 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.06768 159.7
[M+Na]+ 295.04962 165.9
[M-H]- 271.05312 165.7
[M+NH4]+ 290.09422 175.9
[M+K]+ 311.02356 161.0
[M+H-H2O]+ 255.05766 152.9
[M+HCOO]- 317.05860 176.7
[M+CH3COO]- 331.07425 196.7
[M+Na-2H]- 293.03507 162.6
[M]+ 272.05985 161.4
[M]- 272.06095 161.4
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