CID 6446412

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

Structural Information

Molecular Formula
C14H15BrO3
SMILES
CC(C)(C)C(=O)/C=C/C1=CC2=C(C=C1Br)OCO2
InChI
InChI=1S/C14H15BrO3/c1-14(2,3)13(16)5-4-9-6-11-12(7-10(9)15)18-8-17-11/h4-7H,8H2,1-3H3/b5-4+
InChIKey
XCCWNEOBLAPBQD-SNAWJCMRSA-N
Compound name
(E)-1-(6-bromo-1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.02045 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.02773 168.4
[M+Na]+ 333.00967 179.7
[M-H]- 309.01317 176.6
[M+NH4]+ 328.05427 187.5
[M+K]+ 348.98361 170.7
[M+H-H2O]+ 293.01771 169.5
[M+HCOO]- 355.01865 184.7
[M+CH3COO]- 369.03430 200.2
[M+Na-2H]- 330.99512 174.1
[M]+ 310.01990 190.0
[M]- 310.02100 190.0
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

No patent data available for this compound.