CID 13116578

3z,6z,9z-heneicosatriene

Structural Information

Molecular Formula
C21H38
SMILES
CCCCCCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C21H38/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19H,3-4,6,8-10,12,14-16,18,20-21H2,1-2H3/b7-5-,13-11-,19-17-
InChIKey
KTTJXXJFKCTVBZ-JTBMWNAQSA-N
Compound name
(3Z,6Z,9Z)-henicosa-3,6,9-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

290.29736 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.30464 182.1
[M+Na]+ 313.28658 184.3
[M-H]- 289.29008 179.9
[M+NH4]+ 308.33118 198.1
[M+K]+ 329.26052 178.4
[M+H-H2O]+ 273.29462 175.4
[M+HCOO]- 335.29556 201.7
[M+CH3COO]- 349.31121 208.1
[M+Na-2H]- 311.27203 181.4
[M]+ 290.29681 186.9
[M]- 290.29791 186.9
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