CID 3257714

2-bromo-4,4-dimethyl-1-phenylpentane-1,3-dione

Structural Information

Molecular Formula
C13H15BrO2
SMILES
CC(C)(C)C(=O)C(C(=O)C1=CC=CC=C1)Br
InChI
InChI=1S/C13H15BrO2/c1-13(2,3)12(16)10(14)11(15)9-7-5-4-6-8-9/h4-8,10H,1-3H3
InChIKey
ARIAGFMLAOIDIA-UHFFFAOYSA-N
Compound name
2-bromo-4,4-dimethyl-1-phenylpentane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

282.02554 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.032816 157.5
[M+Na]+ 305.014758 166.7
[M-H]- 281.018264 163.4
[M+NH4]+ 300.059363 176.9
[M+K]+ 320.988698 156.3
[M+H-H2O]+ 265.022800 157.7
[M+HCOO]- 327.023741 174.7
[M+CH3COO]- 341.039391 197.3
[M+Na-2H]- 303.000206 161.7
[M]+ 282.02499142 176.4
[M]- 282.02608858 176.4
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

patents stripe