CID 351535

3-(4-nitrophenoxy)propionic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

72
Patents

211.04807 Da
Monoisotopic Mass

1.7
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

literature stripe

Patent stripe

patents stripe