CID 86656470

Nitro-oleic acid

Structural Information

Molecular Formula
C18H33NO4
SMILES
CCCCCCCC/C=C\CCCCCCC(C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C18H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18(20)21)19(22)23/h9-10,17H,2-8,11-16H2,1H3,(H,20,21)/b10-9-
InChIKey
YDIQDTPFXHYJHI-KTKRTIGZSA-N
Compound name
(Z)-2-nitrooctadec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

70
Patents

327.24097 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.24825 189.0
[M+Na]+ 350.23019 203.3
[M-H]- 326.23369 189.3
[M+NH4]+ 345.27479 197.8
[M+K]+ 366.20413 182.7
[M+H-H2O]+ 310.23823 186.8
[M+HCOO]- 372.23917 206.1
[M+CH3COO]- 386.25482 204.5
[M+Na-2H]- 348.21564 187.6
[M]+ 327.24042 192.7
[M]- 327.24152 192.7
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