CID 8707165

2-allyloxy-5-bromobenzoic acid

Structural Information

Molecular Formula
C10H9BrO3
SMILES
C=CCOC1=C(C=C(C=C1)Br)C(=O)O
InChI
InChI=1S/C10H9BrO3/c1-2-5-14-9-4-3-7(11)6-8(9)10(12)13/h2-4,6H,1,5H2,(H,12,13)
InChIKey
BUHHBVKYPJOWMU-UHFFFAOYSA-N
Compound name
5-bromo-2-prop-2-enoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

255.97351 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.980786 145.2
[M+Na]+ 278.962728 156.6
[M-H]- 254.966234 150.4
[M+NH4]+ 274.007333 165.2
[M+K]+ 294.936668 145.3
[M+H-H2O]+ 238.970770 145.2
[M+HCOO]- 300.971711 165.3
[M+CH3COO]- 314.987361 189.3
[M+Na-2H]- 276.948176 150.7
[M]+ 255.97296142 165.0
[M]- 255.97405858 165.0
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