CID 5315055

3-(3-nitrophenoxy)propionic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.04807 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.05535 141.3
[M+Na]+ 234.03729 152.9
[M+NH4]+ 229.08189 147.8
[M+K]+ 250.01123 151.2
[M-H]- 210.04079 142.7
[M+Na-2H]- 232.02274 146.2
[M]+ 211.04752 143.0
[M]- 211.04862 143.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.