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

26
Patents

211.04807 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.055346 141.4
[M+Na]+ 234.037288 147.9
[M-H]- 210.040794 143.9
[M+NH4]+ 229.081893 158.4
[M+K]+ 250.011228 142.7
[M+H-H2O]+ 194.045330 140.0
[M+HCOO]- 256.046271 165.5
[M+CH3COO]- 270.061921 176.9
[M+Na-2H]- 232.022736 148.3
[M]+ 211.04752142 141.6
[M]- 211.04861858 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