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

202
Patents

211.98367 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.99095 135.4
[M+Na]+ 234.97289 147.8
[M-H]- 210.97639 142.3
[M+NH4]+ 230.01749 158.2
[M+K]+ 250.94683 137.3
[M+H-H2O]+ 194.98093 136.1
[M+HCOO]- 256.98187 156.9
[M+CH3COO]- 270.99752 186.0
[M+Na-2H]- 232.95834 142.1
[M]+ 211.98312 154.7
[M]- 211.98422 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