CID 223378

3-bromo-3-(3-nitrophenyl)propionic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

272.96368 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.970956 150.9
[M+Na]+ 295.952898 160.0
[M-H]- 271.956404 155.7
[M+NH4]+ 290.997503 168.9
[M+K]+ 311.926838 145.7
[M+H-H2O]+ 255.960940 154.4
[M+HCOO]- 317.961881 171.0
[M+CH3COO]- 331.977531 185.9
[M+Na-2H]- 293.938346 157.0
[M]+ 272.96313142 168.1
[M]- 272.96422858 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

No literature data available for this compound.

Patent stripe

patents stripe