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]+ 320.875656 144.1
[M+Na]+ 342.857598 154.4
[M-H]- 318.861104 149.9
[M+NH4]+ 337.902203 161.8
[M+K]+ 358.831538 139.0
[M+H-H2O]+ 302.865640 151.8
[M+HCOO]- 364.866581 158.5
[M+CH3COO]- 378.882231 204.3
[M+Na-2H]- 340.843046 149.0
[M]+ 319.86783142 178.1
[M]- 319.86892858 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