CID 52696

2-bromo-1-phenylbutan-1-one

Structural Information

Molecular Formula
C10H11BrO
SMILES
CCC(C(=O)C1=CC=CC=C1)Br
InChI
InChI=1S/C10H11BrO/c1-2-9(11)10(12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKey
NDHOJNYNXYLUCR-UHFFFAOYSA-N
Compound name
2-bromo-1-phenylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

139
Patents

225.99933 Da
Monoisotopic Mass

3.3
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