CID 968918

4-(4-bromophenyl)but-3-en-2-one

Structural Information

Molecular Formula
C10H9BrO
SMILES
CC(=O)/C=C/C1=CC=C(C=C1)Br
InChI
InChI=1S/C10H9BrO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h2-7H,1H3/b3-2+
InChIKey
ZQNVTVOTCKZKHJ-NSCUHMNNSA-N
Compound name
(E)-4-(4-bromophenyl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

57
Patents

223.98367 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.99095 138.4
[M+Na]+ 246.97289 142.3
[M+NH4]+ 242.01749 143.5
[M+K]+ 262.94683 141.6
[M-H]- 222.97639 139.1
[M+Na-2H]- 244.95834 142.5
[M]+ 223.98312 138.0
[M]- 223.98422 138.0
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