CID 3025679

3,6-dodecadienal, (3z,6z)-

Structural Information

Molecular Formula
C12H20O
SMILES
CCCCCC=CCC=CCC=O
InChI
InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,9-10,12H,2-5,8,11H2,1H3
InChIKey
KPYAJCQYTVRFPU-UHFFFAOYSA-N
Compound name
dodeca-3,6-dienal
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

16
Patents

180.15141 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.158686 144.7
[M+Na]+ 203.140628 150.6
[M-H]- 179.144134 144.1
[M+NH4]+ 198.185233 165.1
[M+K]+ 219.114568 147.5
[M+H-H2O]+ 163.148670 139.6
[M+HCOO]- 225.149611 167.5
[M+CH3COO]- 239.165261 183.4
[M+Na-2H]- 201.126076 148.8
[M]+ 180.15086142 147.6
[M]- 180.15195858 147.6
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