CID 75511

P-methylbenzil

Structural Information

Molecular Formula
C15H12O2
SMILES
CC1=CC=C(C=C1)C(=O)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C15H12O2/c1-11-7-9-13(10-8-11)15(17)14(16)12-5-3-2-4-6-12/h2-10H,1H3
InChIKey
QKFICTUTRIMBEX-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-2-phenylethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

100
Patents

224.08372 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.090996 148.4
[M+Na]+ 247.072938 155.5
[M-H]- 223.076444 155.3
[M+NH4]+ 242.117543 166.2
[M+K]+ 263.046878 152.3
[M+H-H2O]+ 207.080980 141.3
[M+HCOO]- 269.081921 171.4
[M+CH3COO]- 283.097571 190.3
[M+Na-2H]- 245.058386 152.9
[M]+ 224.08317142 148.5
[M]- 224.08426858 148.5
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