CID 12788026

1-ethynyl-3-phenylbenzene

Structural Information

Molecular Formula
C14H10
SMILES
C#CC1=CC(=CC=C1)C2=CC=CC=C2
InChI
InChI=1S/C14H10/c1-2-12-7-6-10-14(11-12)13-8-4-3-5-9-13/h1,3-11H
InChIKey
PIARMLHJPVJQKG-UHFFFAOYSA-N
Compound name
1-ethynyl-3-phenylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

178.07825 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.08553 141.2
[M+Na]+ 201.06747 157.1
[M+NH4]+ 196.11207 148.0
[M+K]+ 217.04141 144.9
[M-H]- 177.07097 138.8
[M+Na-2H]- 199.05292 149.1
[M]+ 178.07770 142.3
[M]- 178.07880 142.3
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