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]+ 299.027726 166.7
[M+Na]+ 321.009668 176.8
[M-H]- 297.013174 173.4
[M+NH4]+ 316.054273 185.3
[M+K]+ 336.983608 167.7
[M+H-H2O]+ 281.017710 167.3
[M+HCOO]- 343.018651 182.2
[M+CH3COO]- 357.034301 196.9
[M+Na-2H]- 318.995116 170.3
[M]+ 298.01990142 186.8
[M]- 298.02099858 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.