CID 5364361

1,5,9-cyclododecatriene

Structural Information

Molecular Formula
C12H18
SMILES
C1/C=C\CC/C=C\CC/C=C\C1
InChI
InChI=1S/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2,7-10H,3-6,11-12H2/b2-1-,9-7-,10-8-
InChIKey
ZOLLIQAKMYWTBR-MOLCZBCNSA-N
Compound name
(1Z,5Z,9Z)-cyclododeca-1,5,9-triene
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

16
References

6361
Patents

162.14085 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.14813 134.2
[M+Na]+ 185.13007 138.2
[M-H]- 161.13357 134.8
[M+NH4]+ 180.17467 151.7
[M+K]+ 201.10401 137.2
[M+H-H2O]+ 145.13811 131.4
[M+HCOO]- 207.13905 155.1
[M+CH3COO]- 221.15470 171.9
[M+Na-2H]- 183.11552 140.2
[M]+ 162.14030 126.5
[M]- 162.14140 126.5
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