CID 510793

Bdbm50174495

Structural Information

Molecular Formula
C12H12O4
SMILES
CC1=CC(=C(C=C1)C(=O)CC(=O)C(=O)O)C
InChI
InChI=1S/C12H12O4/c1-7-3-4-9(8(2)5-7)10(13)6-11(14)12(15)16/h3-5H,6H2,1-2H3,(H,15,16)
InChIKey
YVMWWIVELVVAOL-UHFFFAOYSA-N
Compound name
4-(2,4-dimethylphenyl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.07356 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.08084 144.9
[M+Na]+ 243.06278 152.4
[M-H]- 219.06628 147.6
[M+NH4]+ 238.10738 162.7
[M+K]+ 259.03672 150.8
[M+H-H2O]+ 203.07082 139.4
[M+HCOO]- 265.07176 165.5
[M+CH3COO]- 279.08741 188.4
[M+Na-2H]- 241.04823 146.2
[M]+ 220.07301 146.7
[M]- 220.07411 146.7
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.