CID 10857168

3-bromo-4-phenylbutan-2-one

Structural Information

Molecular Formula
C10H11BrO
SMILES
CC(=O)C(CC1=CC=CC=C1)Br
InChI
InChI=1S/C10H11BrO/c1-8(12)10(11)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKey
VVSQAKKEJGMRSP-UHFFFAOYSA-N
Compound name
3-bromo-4-phenylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

225.99933 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.00661 142.7
[M+Na]+ 248.98855 152.6
[M-H]- 224.99205 148.7
[M+NH4]+ 244.03315 164.2
[M+K]+ 264.96249 142.2
[M+H-H2O]+ 208.99659 142.9
[M+HCOO]- 270.99753 162.8
[M+CH3COO]- 285.01318 187.5
[M+Na-2H]- 246.97400 148.8
[M]+ 225.99878 161.0
[M]- 225.99988 161.0
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