CID 347124

1-(4-bromo-3-methylphenyl)ethanone

Structural Information

Molecular Formula
C9H9BrO
SMILES
CC1=C(C=CC(=C1)C(=O)C)Br
InChI
InChI=1S/C9H9BrO/c1-6-5-8(7(2)11)3-4-9(6)10/h3-5H,1-2H3
InChIKey
QRTFRIPKQPOIPI-UHFFFAOYSA-N
Compound name
1-(4-bromo-3-methylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

214
Patents

211.98367 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.990946 135.4
[M+Na]+ 234.972888 147.8
[M-H]- 210.976394 142.3
[M+NH4]+ 230.017493 158.2
[M+K]+ 250.946828 137.3
[M+H-H2O]+ 194.980930 136.1
[M+HCOO]- 256.981871 156.9
[M+CH3COO]- 270.997521 186.0
[M+Na-2H]- 232.958336 142.1
[M]+ 211.98312142 154.7
[M]- 211.98421858 154.7
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