CID 91882516

2-bromo-5-(2-bromoacetyl)benzoic acid

Structural Information

Molecular Formula
C9H6Br2O3
SMILES
C1=CC(=C(C=C1C(=O)CBr)C(=O)O)Br
InChI
InChI=1S/C9H6Br2O3/c10-4-8(12)5-1-2-7(11)6(3-5)9(13)14/h1-3H,4H2,(H,13,14)
InChIKey
TXSZWAAIZMROLD-UHFFFAOYSA-N
Compound name
2-bromo-5-(2-bromoacetyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

319.86838 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.87566 144.1
[M+Na]+ 342.85760 154.4
[M-H]- 318.86110 149.9
[M+NH4]+ 337.90220 161.8
[M+K]+ 358.83154 139.0
[M+H-H2O]+ 302.86564 151.8
[M+HCOO]- 364.86658 158.5
[M+CH3COO]- 378.88223 204.3
[M+Na-2H]- 340.84305 149.0
[M]+ 319.86783 178.1
[M]- 319.86893 178.1
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