CID 440741

4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid

Structural Information

Molecular Formula
C10H9NO5
SMILES
C1=CC(=C(C(=C1)O)N)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C10H9NO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-3,12H,4,11H2,(H,15,16)
InChIKey
YCJNYHCCOXVYAF-UHFFFAOYSA-N
Compound name
4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

23
Patents

223.04807 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.055346 144.9
[M+Na]+ 246.037288 151.7
[M-H]- 222.040794 145.8
[M+NH4]+ 241.081893 160.9
[M+K]+ 262.011228 150.0
[M+H-H2O]+ 206.045330 139.0
[M+HCOO]- 268.046271 165.1
[M+CH3COO]- 282.061921 186.9
[M+Na-2H]- 244.022736 145.8
[M]+ 223.04752142 143.6
[M]- 223.04861858 143.6
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