CID 6436844

Einecs 261-572-7

Structural Information

Molecular Formula
C18H29ClO
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)Cl
InChI
InChI=1S/C18H29ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3/b4-3-,7-6-,10-9-
InChIKey
MRKXCQPDRPTZCG-PDBXOOCHSA-N
Compound name
(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

296.1907 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.19798 177.4
[M+Na]+ 319.17992 181.8
[M-H]- 295.18342 175.8
[M+NH4]+ 314.22452 193.9
[M+K]+ 335.15386 174.6
[M+H-H2O]+ 279.18796 172.1
[M+HCOO]- 341.18890 192.9
[M+CH3COO]- 355.20455 204.4
[M+Na-2H]- 317.16537 176.5
[M]+ 296.19015 182.9
[M]- 296.19125 182.9
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