CID 268425

3-bromo-2-nitrobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

244.93237 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.93965 142.1
[M+Na]+ 267.92159 145.2
[M+NH4]+ 262.96619 145.8
[M+K]+ 283.89553 149.0
[M-H]- 243.92509 142.4
[M+Na-2H]- 265.90704 144.3
[M]+ 244.93182 141.2
[M]- 244.93292 141.2
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