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
2
Annotation Hits

1
References

128
Patents

195.05316 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.060436 138.6
[M+Na]+ 218.042378 145.2
[M-H]- 194.045884 141.1
[M+NH4]+ 213.086983 156.3
[M+K]+ 234.016318 139.5
[M+H-H2O]+ 178.050420 137.4
[M+HCOO]- 240.051361 162.5
[M+CH3COO]- 254.067011 174.8
[M+Na-2H]- 216.027826 145.3
[M]+ 195.05261142 137.4
[M]- 195.05370858 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