CID 74818

3-(2-nitrophenyl)propionic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

108
Patents

195.05316 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.06044 138.6
[M+Na]+ 218.04238 145.2
[M-H]- 194.04588 141.1
[M+NH4]+ 213.08698 156.3
[M+K]+ 234.01632 139.5
[M+H-H2O]+ 178.05042 137.4
[M+HCOO]- 240.05136 162.5
[M+CH3COO]- 254.06701 174.8
[M+Na-2H]- 216.02783 145.3
[M]+ 195.05261 137.4
[M]- 195.05371 137.4
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