CID 143841

3,9-dodecadiyne

Structural Information

Molecular Formula
C12H18
SMILES
CCC#CCCCCC#CCC
InChI
InChI=1S/C12H18/c1-3-5-7-9-11-12-10-8-6-4-2/h3-4,9-12H2,1-2H3
InChIKey
SLQXYOMUNKJHRV-UHFFFAOYSA-N
Compound name
dodeca-3,9-diyne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

87
Patents

162.14085 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.14813 145.6
[M+Na]+ 185.13007 154.8
[M-H]- 161.13357 146.5
[M+NH4]+ 180.17467 159.8
[M+K]+ 201.10401 151.0
[M+H-H2O]+ 145.13811 132.6
[M+HCOO]- 207.13905 155.1
[M+CH3COO]- 221.15470 207.3
[M+Na-2H]- 183.11552 147.6
[M]+ 162.14030 139.0
[M]- 162.14140 139.0
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