CID 114962392

1-(3-bromo-5-methylphenyl)-3-methylbutan-1-one

Structural Information

Molecular Formula
C12H15BrO
SMILES
CC1=CC(=CC(=C1)Br)C(=O)CC(C)C
InChI
InChI=1S/C12H15BrO/c1-8(2)4-12(14)10-5-9(3)6-11(13)7-10/h5-8H,4H2,1-3H3
InChIKey
QSNKUOHMXXQATN-UHFFFAOYSA-N
Compound name
1-(3-bromo-5-methylphenyl)-3-methylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.03062 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.03790 149.8
[M+Na]+ 277.01984 160.7
[M-H]- 253.02334 156.2
[M+NH4]+ 272.06444 170.8
[M+K]+ 292.99378 149.8
[M+H-H2O]+ 237.02788 149.9
[M+HCOO]- 299.02882 169.3
[M+CH3COO]- 313.04447 195.2
[M+Na-2H]- 275.00529 153.6
[M]+ 254.03007 169.4
[M]- 254.03117 169.4
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.