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

56
Patents

225.99933 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.006606 142.7
[M+Na]+ 248.988548 152.6
[M-H]- 224.992054 148.7
[M+NH4]+ 244.033153 164.2
[M+K]+ 264.962488 142.2
[M+H-H2O]+ 208.996590 142.9
[M+HCOO]- 270.997531 162.8
[M+CH3COO]- 285.013181 187.5
[M+Na-2H]- 246.973996 148.8
[M]+ 225.99878142 161.0
[M]- 225.99987858 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