CID 265266

2-bromo-3-(4-nitrophenyl)propanoic acid

Structural Information

Molecular Formula
C9H8BrNO4
SMILES
C1=CC(=CC=C1CC(C(=O)O)Br)[N+](=O)[O-]
InChI
InChI=1S/C9H8BrNO4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5H2,(H,12,13)
InChIKey
UOMCKHFTGNAYBX-UHFFFAOYSA-N
Compound name
2-bromo-3-(4-nitrophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

29
Patents

272.96368 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.97096 150.9
[M+Na]+ 295.95290 160.0
[M-H]- 271.95640 155.7
[M+NH4]+ 290.99750 168.9
[M+K]+ 311.92684 145.7
[M+H-H2O]+ 255.96094 154.4
[M+HCOO]- 317.96188 171.0
[M+CH3COO]- 331.97753 185.9
[M+Na-2H]- 293.93835 157.0
[M]+ 272.96313 168.1
[M]- 272.96423 168.1
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