CID 18431478

2-amino-5-bromo-3-nitrobenzoic acid

Structural Information

Molecular Formula
C7H5BrN2O4
SMILES
C1=C(C=C(C(=C1C(=O)O)N)[N+](=O)[O-])Br
InChI
InChI=1S/C7H5BrN2O4/c8-3-1-4(7(11)12)6(9)5(2-3)10(13)14/h1-2H,9H2,(H,11,12)
InChIKey
MCQLFDJHSKKLHC-UHFFFAOYSA-N
Compound name
2-amino-5-bromo-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

259.94327 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.95055 146.8
[M+Na]+ 282.93249 148.9
[M+NH4]+ 277.97709 149.9
[M+K]+ 298.90643 153.3
[M-H]- 258.93599 147.2
[M+Na-2H]- 280.91794 148.0
[M]+ 259.94272 145.7
[M]- 259.94382 145.7
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