CID 180274

1,3,11-tridecatriene-5,7,9-triyne

Structural Information

Molecular Formula
C13H10
SMILES
CC=CC#CC#CC#CC=CC=C
InChI
InChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7H,1H2,2H3
InChIKey
KAGUESUDHDXNCN-UHFFFAOYSA-N
Compound name
trideca-1,3,11-trien-5,7,9-triyne
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

166.07825 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.085526 163.4
[M+Na]+ 189.067468 171.8
[M-H]- 165.070974 166.3
[M+NH4]+ 184.112073 172.0
[M+K]+ 205.041408 167.2
[M+H-H2O]+ 149.075510 152.1
[M+HCOO]- 211.076451 166.9
[M+CH3COO]- 225.092101 226.7
[M+Na-2H]- 187.052916 162.0
[M]+ 166.07770142 155.7
[M]- 166.07879858 155.7
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