CID 3257714

2-bromo-4,4-dimethyl-1-phenyl-1,3-pentanedione

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

6
Patents

282.02554 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.03282 157.5
[M+Na]+ 305.01476 166.7
[M-H]- 281.01826 163.4
[M+NH4]+ 300.05936 176.9
[M+K]+ 320.98870 156.3
[M+H-H2O]+ 265.02280 157.7
[M+HCOO]- 327.02374 174.7
[M+CH3COO]- 341.03939 197.3
[M+Na-2H]- 303.00021 161.7
[M]+ 282.02499 176.4
[M]- 282.02609 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