CID 6446411

1-(6-bromo-1,3-benzodioxol-5-yl)-4-methyl-1-penten-3-one

Structural Information

Molecular Formula
C13H13BrO3
SMILES
CC(C)C(=O)/C=C/C1=CC2=C(C=C1Br)OCO2
InChI
InChI=1S/C13H13BrO3/c1-8(2)11(15)4-3-9-5-12-13(6-10(9)14)17-7-16-12/h3-6,8H,7H2,1-2H3/b4-3+
InChIKey
JPTBBIZSBCEUGI-ONEGZZNKSA-N
Compound name
(E)-1-(6-bromo-1,3-benzodioxol-5-yl)-4-methylpent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.00482 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.01210 164.2
[M+Na]+ 318.99404 175.1
[M-H]- 294.99754 172.3
[M+NH4]+ 314.03864 183.5
[M+K]+ 334.96798 166.3
[M+H-H2O]+ 279.00208 164.8
[M+HCOO]- 341.00302 181.3
[M+CH3COO]- 355.01867 198.5
[M+Na-2H]- 316.97949 168.3
[M]+ 296.00427 185.4
[M]- 296.00537 185.4
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.