CID 6446425

58344-96-0

Structural Information

Molecular Formula
C13H15BrO3
SMILES
CC(C)C(/C=C/C1=CC2=C(C=C1Br)OCO2)O
InChI
InChI=1S/C13H15BrO3/c1-8(2)11(15)4-3-9-5-12-13(6-10(9)14)17-7-16-12/h3-6,8,11,15H,7H2,1-2H3/b4-3+
InChIKey
BXAIBMDENCZBMQ-ONEGZZNKSA-N
Compound name
(E)-1-(6-bromo-1,3-benzodioxol-5-yl)-4-methylpent-1-en-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.02045 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.02773 166.7
[M+Na]+ 321.00967 176.8
[M-H]- 297.01317 173.4
[M+NH4]+ 316.05427 185.3
[M+K]+ 336.98361 167.7
[M+H-H2O]+ 281.01771 167.3
[M+HCOO]- 343.01865 182.2
[M+CH3COO]- 357.03430 196.9
[M+Na-2H]- 318.99512 170.3
[M]+ 298.01990 186.8
[M]- 298.02100 186.8
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

No patent data available for this compound.