CID 5283384

9,12,15-octadecatrienal

Structural Information

Molecular Formula
C18H30O
SMILES
CC/C=C/C/C=C/C/C=C/CCCCCCCC=O
InChI
InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,18H,2,5,8,11-17H2,1H3/b4-3+,7-6+,10-9+
InChIKey
TUCMDDWTBVMRTP-IUQGRGSQSA-N
Compound name
(9E,12E,15E)-octadeca-9,12,15-trienal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

529
Patents

262.22968 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.23696 170.3
[M+Na]+ 285.21890 174.0
[M-H]- 261.22240 168.6
[M+NH4]+ 280.26350 187.3
[M+K]+ 301.19284 168.8
[M+H-H2O]+ 245.22694 164.1
[M+HCOO]- 307.22788 191.3
[M+CH3COO]- 321.24353 200.0
[M+Na-2H]- 283.20435 171.2
[M]+ 262.22913 174.7
[M]- 262.23023 174.7
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