CID 75485683

4-bromo-5-chloro-2-nitrobenzoic acid

Structural Information

Molecular Formula
C7H3BrClNO4
SMILES
C1=C(C(=CC(=C1Cl)Br)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C7H3BrClNO4/c8-4-2-6(10(13)14)3(7(11)12)1-5(4)9/h1-2H,(H,11,12)
InChIKey
HEFRRYXKIYKBJK-UHFFFAOYSA-N
Compound name
4-bromo-5-chloro-2-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

278.8934 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.900676 145.1
[M+Na]+ 301.882618 157.6
[M-H]- 277.886124 150.7
[M+NH4]+ 296.927223 164.4
[M+K]+ 317.856558 141.7
[M+H-H2O]+ 261.890660 150.4
[M+HCOO]- 323.891601 162.5
[M+CH3COO]- 337.907251 185.3
[M+Na-2H]- 299.868066 151.9
[M]+ 278.89285142 164.9
[M]- 278.89394858 164.9
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