CID 12608027

1-bromo-4-phenylbutan-2-one

Structural Information

Molecular Formula
C10H11BrO
SMILES
C1=CC=C(C=C1)CCC(=O)CBr
InChI
InChI=1S/C10H11BrO/c11-8-10(12)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKey
APAZZDBYJISGLX-UHFFFAOYSA-N
Compound name
1-bromo-4-phenylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

176
Patents

225.99933 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.00661 142.2
[M+Na]+ 248.98855 152.4
[M-H]- 224.99205 148.1
[M+NH4]+ 244.03315 163.8
[M+K]+ 264.96249 141.6
[M+H-H2O]+ 208.99659 142.3
[M+HCOO]- 270.99753 163.3
[M+CH3COO]- 285.01318 186.7
[M+Na-2H]- 246.97400 149.5
[M]+ 225.99878 161.1
[M]- 225.99988 161.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe