CID 510796

4-(3-benzyl-2-methyl-phenyl)-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C18H16O4
SMILES
CC1=C(C=CC=C1C(=O)CC(=O)C(=O)O)CC2=CC=CC=C2
InChI
InChI=1S/C18H16O4/c1-12-14(10-13-6-3-2-4-7-13)8-5-9-15(12)16(19)11-17(20)18(21)22/h2-9H,10-11H2,1H3,(H,21,22)
InChIKey
CQXRPAVJOIWQFC-UHFFFAOYSA-N
Compound name
4-(3-benzyl-2-methylphenyl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.