CID 493418

2,4-dioxo-4-phenylbutanoic acid

Structural Information

Molecular Formula
C10H8O4
SMILES
C1=CC=C(C=C1)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C10H8O4/c11-8(6-9(12)10(13)14)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)
InChIKey
JGKFWCXVYCDKDU-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

247
Patents

192.04225 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.04953 137.9
[M+Na]+ 215.03147 144.4
[M-H]- 191.03497 140.2
[M+NH4]+ 210.07607 156.1
[M+K]+ 231.00541 143.1
[M+H-H2O]+ 175.03951 132.2
[M+HCOO]- 237.04045 159.2
[M+CH3COO]- 251.05610 179.9
[M+Na-2H]- 213.01692 141.5
[M]+ 192.04170 138.1
[M]- 192.04280 138.1
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