CID 248528

5-bromo-2-nitrobenzoic acid

Structural Information

Molecular Formula
C7H4BrNO4
SMILES
C1=CC(=C(C=C1Br)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C7H4BrNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,(H,10,11)
InChIKey
FNINYRSNPGPWEL-UHFFFAOYSA-N
Compound name
5-bromo-2-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

109
Patents

244.93237 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.93965 140.5
[M+Na]+ 267.92159 151.6
[M-H]- 243.92509 146.0
[M+NH4]+ 262.96619 160.0
[M+K]+ 283.89553 137.3
[M+H-H2O]+ 227.92963 144.6
[M+HCOO]- 289.93057 162.3
[M+CH3COO]- 303.94622 180.6
[M+Na-2H]- 265.90704 148.3
[M]+ 244.93182 158.1
[M]- 244.93292 158.1
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