CID 2774186

3-(4-hydroxy-3-nitrophenyl)propanoic acid

Structural Information

Molecular Formula
C9H9NO5
SMILES
C1=CC(=C(C=C1CCC(=O)O)[N+](=O)[O-])O
InChI
InChI=1S/C9H9NO5/c11-8-3-1-6(2-4-9(12)13)5-7(8)10(14)15/h1,3,5,11H,2,4H2,(H,12,13)
InChIKey
KPJMKEOLALLMDY-UHFFFAOYSA-N
Compound name
3-(4-hydroxy-3-nitrophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

46
Patents

211.04807 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.05535 140.8
[M+Na]+ 234.03729 147.7
[M-H]- 210.04079 142.2
[M+NH4]+ 229.08189 157.3
[M+K]+ 250.01123 141.7
[M+H-H2O]+ 194.04533 139.8
[M+HCOO]- 256.04627 163.3
[M+CH3COO]- 270.06192 175.4
[M+Na-2H]- 232.02274 146.6
[M]+ 211.04752 139.5
[M]- 211.04862 139.5
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