CID 46741414

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

Structural Information

Molecular Formula
C9H8BrNO4
SMILES
C1=CC(=C(C=C1Br)[N+](=O)[O-])CCC(=O)O
InChI
InChI=1S/C9H8BrNO4/c10-7-3-1-6(2-4-9(12)13)8(5-7)11(14)15/h1,3,5H,2,4H2,(H,12,13)
InChIKey
ZYCLOPCPLDELLP-UHFFFAOYSA-N
Compound name
3-(4-bromo-2-nitrophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

272.96368 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.97096 150.2
[M+Na]+ 295.95290 160.4
[M-H]- 271.95640 155.4
[M+NH4]+ 290.99750 168.6
[M+K]+ 311.92684 145.7
[M+H-H2O]+ 255.96094 153.9
[M+HCOO]- 317.96188 171.3
[M+CH3COO]- 331.97753 186.3
[M+Na-2H]- 293.93835 156.9
[M]+ 272.96313 168.4
[M]- 272.96423 168.4
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