CID 118701777

9-no2-cla

Structural Information

Molecular Formula
C18H31NO4
SMILES
CCCCCC/C=C/C=C(\CCCCCCCC(=O)O)/[N+](=O)[O-]
InChI
InChI=1S/C18H31NO4/c1-2-3-4-5-6-8-11-14-17(19(22)23)15-12-9-7-10-13-16-18(20)21/h8,11,14H,2-7,9-10,12-13,15-16H2,1H3,(H,20,21)/b11-8+,17-14+
InChIKey
URRNFVDDJZKQGD-LDRANXPESA-N
Compound name
(9E,11E)-9-nitrooctadeca-9,11-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

325.2253 Da
Monoisotopic Mass

6.3
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

No literature data available for this compound.

Patent stripe

patents stripe