CID 457423

Diketoacid b

Structural Information

Molecular Formula
C18H16O4
SMILES
CC1=CC=CC=C1CC2=CC(=CC=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C18H16O4/c1-12-5-2-3-7-14(12)9-13-6-4-8-15(10-13)16(19)11-17(20)18(21)22/h2-8,10H,9,11H2,1H3,(H,21,22)
InChIKey
NGQDCOQJSRMQDI-UHFFFAOYSA-N
Compound name
4-[3-[(2-methylphenyl)methyl]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

4
Patents

296.10486 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.11214 167.1
[M+Na]+ 319.09408 173.0
[M-H]- 295.09758 172.3
[M+NH4]+ 314.13868 181.0
[M+K]+ 335.06802 169.6
[M+H-H2O]+ 279.10212 159.4
[M+HCOO]- 341.10306 187.0
[M+CH3COO]- 355.11871 202.2
[M+Na-2H]- 317.07953 167.6
[M]+ 296.10431 168.2
[M]- 296.10541 168.2
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