CID 13531381

2-bromo-6-nitrobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

244.93237 Da
Monoisotopic Mass

0.9
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

literature stripe

Patent stripe

patents stripe