CID 5282316

(9z,12e)-12-nitrooctadeca-9,12-dienoic acid

Structural Information

Molecular Formula
C18H31NO4
SMILES
CCCCC/C=C(\C/C=C\CCCCCCCC(=O)O)/[N+](=O)[O-]
InChI
InChI=1S/C18H31NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)/b12-9-,17-14+
InChIKey
ZYFTUIURWQWFKQ-QIAGQCQHSA-N
Compound name
(9Z,12E)-12-nitrooctadeca-9,12-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

66
Patents

325.2253 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.23258 187.7
[M+Na]+ 348.21452 201.3
[M-H]- 324.21802 187.4
[M+NH4]+ 343.25912 195.4
[M+K]+ 364.18846 181.2
[M+H-H2O]+ 308.22256 185.7
[M+HCOO]- 370.22350 204.3
[M+CH3COO]- 384.23915 202.8
[M+Na-2H]- 346.19997 186.4
[M]+ 325.22475 189.9
[M]- 325.22585 189.9
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