CID 510792

Chembl174646

Structural Information

Molecular Formula
C12H12O4
SMILES
CCC1=CC=C(C=C1)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C12H12O4/c1-2-8-3-5-9(6-4-8)10(13)7-11(14)12(15)16/h3-6H,2,7H2,1H3,(H,15,16)
InChIKey
XNLKAHGKMATIAR-UHFFFAOYSA-N
Compound name
4-(4-ethylphenyl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

220.07356 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.08084 146.2
[M+Na]+ 243.06278 152.8
[M-H]- 219.06628 148.5
[M+NH4]+ 238.10738 163.6
[M+K]+ 259.03672 151.1
[M+H-H2O]+ 203.07082 140.4
[M+HCOO]- 265.07176 166.8
[M+CH3COO]- 279.08741 187.1
[M+Na-2H]- 241.04823 148.1
[M]+ 220.07301 147.5
[M]- 220.07411 147.5
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