CID 2779313

1942-31-0

Structural Information

Molecular Formula
C16H12O
SMILES
CC(=O)C1=CC=C(C=C1)C#CC2=CC=CC=C2
InChI
InChI=1S/C16H12O/c1-13(17)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-12H,1H3
InChIKey
QCYZMMVPXNWSJK-UHFFFAOYSA-N
Compound name
1-[4-(2-phenylethynyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

313
Patents

220.08882 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.09610 152.2
[M+Na]+ 243.07804 167.0
[M+NH4]+ 238.12264 157.8
[M+K]+ 259.05198 155.5
[M-H]- 219.08154 148.8
[M+Na-2H]- 241.06349 158.7
[M]+ 220.08827 152.7
[M]- 220.08937 152.7
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