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

22
Patents

255.97351 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.98079 145.2
[M+Na]+ 278.96273 156.6
[M-H]- 254.96623 150.4
[M+NH4]+ 274.00733 165.2
[M+K]+ 294.93667 145.3
[M+H-H2O]+ 238.97077 145.2
[M+HCOO]- 300.97171 165.3
[M+CH3COO]- 314.98736 189.3
[M+Na-2H]- 276.94818 150.7
[M]+ 255.97296 165.0
[M]- 255.97406 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