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]+ 255.037896 149.8
[M+Na]+ 277.019838 160.7
[M-H]- 253.023344 156.2
[M+NH4]+ 272.064443 170.8
[M+K]+ 292.993778 149.8
[M+H-H2O]+ 237.027880 149.9
[M+HCOO]- 299.028821 169.3
[M+CH3COO]- 313.044471 195.2
[M+Na-2H]- 275.005286 153.6
[M]+ 254.03007142 169.4
[M]- 254.03116858 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.