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

74
Patents

244.93237 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.939646 140.5
[M+Na]+ 267.921588 151.6
[M-H]- 243.925094 146.0
[M+NH4]+ 262.966193 160.0
[M+K]+ 283.895528 137.3
[M+H-H2O]+ 227.929630 144.6
[M+HCOO]- 289.930571 162.3
[M+CH3COO]- 303.946221 180.6
[M+Na-2H]- 265.907036 148.3
[M]+ 244.93182142 158.1
[M]- 244.93291858 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