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
3
Annotation Hits

0
References

22
Patents

223.04807 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.05535 144.9
[M+Na]+ 246.03729 151.7
[M-H]- 222.04079 145.8
[M+NH4]+ 241.08189 160.9
[M+K]+ 262.01123 150.0
[M+H-H2O]+ 206.04533 139.0
[M+HCOO]- 268.04627 165.1
[M+CH3COO]- 282.06192 186.9
[M+Na-2H]- 244.02274 145.8
[M]+ 223.04752 143.6
[M]- 223.04862 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