CID 70174

1,4-diphenylbutadiyne

Structural Information

Molecular Formula
C16H10
SMILES
C1=CC=C(C=C1)C#CC#CC2=CC=CC=C2
InChI
InChI=1S/C16H10/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-6,9-12H
InChIKey
HMQFJYLWNWIYKQ-UHFFFAOYSA-N
Compound name
4-phenylbuta-1,3-diynylbenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

24
References

1142
Patents

202.07825 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.08553 162.8
[M+Na]+ 225.06747 173.7
[M-H]- 201.07097 165.7
[M+NH4]+ 220.11207 174.8
[M+K]+ 241.04141 164.5
[M+H-H2O]+ 185.07551 147.8
[M+HCOO]- 247.07645 172.5
[M+CH3COO]- 261.09210 169.7
[M+Na-2H]- 223.05292 164.7
[M]+ 202.07770 152.8
[M]- 202.07880 152.8
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