CID 403111

4-(4-chlorophenyl)-2,4-dioxobutanoic acid

Structural Information

Molecular Formula
C10H7ClO4
SMILES
C1=CC(=CC=C1C(=O)CC(=O)C(=O)O)Cl
InChI
InChI=1S/C10H7ClO4/c11-7-3-1-6(2-4-7)8(12)5-9(13)10(14)15/h1-4H,5H2,(H,14,15)
InChIKey
REKRWOUHJMMFBQ-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

226.00328 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.01056 141.5
[M+Na]+ 248.99250 149.8
[M-H]- 224.99600 144.2
[M+NH4]+ 244.03710 159.6
[M+K]+ 264.96644 146.6
[M+H-H2O]+ 209.00054 137.1
[M+HCOO]- 271.00148 158.4
[M+CH3COO]- 285.01713 184.9
[M+Na-2H]- 246.97795 144.3
[M]+ 226.00273 144.3
[M]- 226.00383 144.3
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