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

5
Patents

272.96368 Da
Monoisotopic Mass

1.8
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

No literature data available for this compound.

Patent stripe

patents stripe