CID 21336396

1-(4-bromo-2-methylphenyl)propan-1-one

Structural Information

Molecular Formula
C10H11BrO
SMILES
CCC(=O)C1=C(C=C(C=C1)Br)C
InChI
InChI=1S/C10H11BrO/c1-3-10(12)9-5-4-8(11)6-7(9)2/h4-6H,3H2,1-2H3
InChIKey
YWWIROVCDVQEGO-UHFFFAOYSA-N
Compound name
1-(4-bromo-2-methylphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

225.99933 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.00661 140.1
[M+Na]+ 248.98855 152.1
[M-H]- 224.99205 146.8
[M+NH4]+ 244.03315 162.4
[M+K]+ 264.96249 141.3
[M+H-H2O]+ 208.99659 140.6
[M+HCOO]- 270.99753 161.3
[M+CH3COO]- 285.01318 188.8
[M+Na-2H]- 246.97400 146.3
[M]+ 225.99878 159.8
[M]- 225.99988 159.8
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