CID 587245

5-phenyl-1,3-pentadiyne

Structural Information

Molecular Formula
C11H8
SMILES
C#CC#CCC1=CC=CC=C1
InChI
InChI=1S/C11H8/c1-2-3-5-8-11-9-6-4-7-10-11/h1,4,6-7,9-10H,8H2
InChIKey
ZZGANZXITREHOP-UHFFFAOYSA-N
Compound name
penta-2,4-diynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

140.0626 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.06988 145.1
[M+Na]+ 163.05182 155.8
[M-H]- 139.05532 147.3
[M+NH4]+ 158.09642 159.2
[M+K]+ 179.02576 149.9
[M+H-H2O]+ 123.05986 131.4
[M+HCOO]- 185.06080 155.4
[M+CH3COO]- 199.07645 203.4
[M+Na-2H]- 161.03727 148.1
[M]+ 140.06205 136.3
[M]- 140.06315 136.3
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