CID 54758770

4-amino-3-bromo-5-nitrobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
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 143.7
[M+Na]+ 282.93249 154.4
[M-H]- 258.93599 148.7
[M+NH4]+ 277.97709 162.0
[M+K]+ 298.90643 139.4
[M+H-H2O]+ 242.94053 146.8
[M+HCOO]- 304.94147 165.5
[M+CH3COO]- 318.95712 185.6
[M+Na-2H]- 280.91794 150.1
[M]+ 259.94272 159.6
[M]- 259.94382 159.6
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