CID 236434

3-(2-nitrophenoxy)propanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

211.04807 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.05535 141.4
[M+Na]+ 234.03729 147.9
[M-H]- 210.04079 143.9
[M+NH4]+ 229.08189 158.4
[M+K]+ 250.01123 142.7
[M+H-H2O]+ 194.04533 140.0
[M+HCOO]- 256.04627 165.5
[M+CH3COO]- 270.06192 176.9
[M+Na-2H]- 232.02274 148.3
[M]+ 211.04752 141.6
[M]- 211.04862 141.6
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

patents stripe