CID 2427416

59411-15-3

Structural Information

Molecular Formula
C16H14O2
SMILES
CC1=C(C=C(C=C1)C(=O)C(=O)C2=CC=CC=C2)C
InChI
InChI=1S/C16H14O2/c1-11-8-9-14(10-12(11)2)16(18)15(17)13-6-4-3-5-7-13/h3-10H,1-2H3
InChIKey
UJARQLWFLLIFBN-UHFFFAOYSA-N
Compound name
1-(3,4-dimethylphenyl)-2-phenylethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

238.09938 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.106656 152.2
[M+Na]+ 261.088598 159.8
[M-H]- 237.092104 159.3
[M+NH4]+ 256.133203 169.7
[M+K]+ 277.062538 156.5
[M+H-H2O]+ 221.096640 145.1
[M+HCOO]- 283.097581 174.8
[M+CH3COO]- 297.113231 194.4
[M+Na-2H]- 259.074046 155.5
[M]+ 238.09883142 153.1
[M]- 238.09992858 153.1
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