CID 3056380

2-butynophenone, 4-phenyl-

Structural Information

Molecular Formula
C16H12O
SMILES
C1=CC=C(C=C1)CC#CC(=O)C2=CC=CC=C2
InChI
InChI=1S/C16H12O/c17-16(15-11-5-2-6-12-15)13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12H,10H2
InChIKey
JNAODAVKYBPIAG-UHFFFAOYSA-N
Compound name
1,4-diphenylbut-2-yn-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

220.08882 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.09610 155.7
[M+Na]+ 243.07804 165.0
[M-H]- 219.08154 159.5
[M+NH4]+ 238.12264 171.4
[M+K]+ 259.05198 157.7
[M+H-H2O]+ 203.08608 142.4
[M+HCOO]- 265.08702 172.9
[M+CH3COO]- 279.10267 194.7
[M+Na-2H]- 241.06349 159.8
[M]+ 220.08827 149.2
[M]- 220.08937 149.2
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