CID 254957

4-(2-nitrophenyl)butyric acid

Structural Information

Molecular Formula
C10H11NO4
SMILES
C1=CC=C(C(=C1)CCCC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C10H11NO4/c12-10(13)7-3-5-8-4-1-2-6-9(8)11(14)15/h1-2,4,6H,3,5,7H2,(H,12,13)
InChIKey
BMGIMCRPRTWLTE-UHFFFAOYSA-N
Compound name
4-(2-nitrophenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

166
Patents

209.0688 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.076076 143.4
[M+Na]+ 232.058018 149.6
[M-H]- 208.061524 145.7
[M+NH4]+ 227.102623 160.6
[M+K]+ 248.031958 143.7
[M+H-H2O]+ 192.066060 142.1
[M+HCOO]- 254.067001 167.0
[M+CH3COO]- 268.082651 177.8
[M+Na-2H]- 230.043466 149.6
[M]+ 209.06825142 142.6
[M]- 209.06934858 142.6
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