CID 85526

3-(4-nitrophenyl)propanoic acid

Structural Information

Molecular Formula
C9H9NO4
SMILES
C1=CC(=CC=C1CCC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H,11,12)
InChIKey
VZOPVJNBOQOLPN-UHFFFAOYSA-N
Compound name
3-(4-nitrophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

561
Patents

195.05316 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.06044 138.4
[M+Na]+ 218.04238 150.5
[M+NH4]+ 213.08698 145.5
[M+K]+ 234.01632 148.2
[M-H]- 194.04588 140.3
[M+Na-2H]- 216.02783 143.7
[M]+ 195.05261 140.3
[M]- 195.05371 140.3
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