CID 78385616

Schembl19895424

Structural Information

Molecular Formula
C13H22
SMILES
CCCCCC=CCC=CCC=C
InChI
InChI=1S/C13H22/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,7,9,12-13H,1,4-6,8,10-11H2,2H3
InChIKey
BCEQUJFGDSSSKU-UHFFFAOYSA-N
Compound name
trideca-1,4,7-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

178.17215 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.179426 145.9
[M+Na]+ 201.161368 151.3
[M-H]- 177.164874 145.2
[M+NH4]+ 196.205973 166.4
[M+K]+ 217.135308 147.7
[M+H-H2O]+ 161.169410 140.9
[M+HCOO]- 223.170351 168.1
[M+CH3COO]- 237.186001 184.6
[M+Na-2H]- 199.146816 149.6
[M]+ 178.17160142 147.7
[M]- 178.17269858 147.7
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