CID 88582

1,11-dodecadiyne

Structural Information

Molecular Formula
C12H18
SMILES
C#CCCCCCCCCC#C
InChI
InChI=1S/C12H18/c1-3-5-7-9-11-12-10-8-6-4-2/h1-2H,5-12H2
InChIKey
DVVJEEGECYXPEC-UHFFFAOYSA-N
Compound name
dodeca-1,11-diyne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

162.14085 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.148126 144.3
[M+Na]+ 185.130068 153.2
[M-H]- 161.133574 145.0
[M+NH4]+ 180.174673 158.2
[M+K]+ 201.104008 149.4
[M+H-H2O]+ 145.138110 131.2
[M+HCOO]- 207.139051 153.7
[M+CH3COO]- 221.154701 209.0
[M+Na-2H]- 183.115516 146.3
[M]+ 162.14030142 137.9
[M]- 162.14139858 137.9
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