CID 472

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

Structural Information

Molecular Formula
C10H9NO4
SMILES
C1=CC=C(C(=C1)C(=O)CC(=O)C(=O)O)N
InChI
InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)
InChIKey
CAOVWYZQMPNAFJ-UHFFFAOYSA-N
Compound name
4-(2-aminophenyl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

71
Patents

207.05316 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.06044 142.4
[M+Na]+ 230.04238 148.8
[M-H]- 206.04588 144.3
[M+NH4]+ 225.08698 159.5
[M+K]+ 246.01632 147.2
[M+H-H2O]+ 190.05042 136.3
[M+HCOO]- 252.05136 163.9
[M+CH3COO]- 266.06701 185.6
[M+Na-2H]- 228.02783 144.4
[M]+ 207.05261 141.1
[M]- 207.05371 141.1
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