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: 102
Patents: 327.24097 Da
Monoisotopic Mass: 7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	328.248246	189.0
[M+Na]+	350.230188	203.3
[M-H]-	326.233694	189.3
[M+NH4]+	345.274793	197.8
[M+K]+	366.204128	182.7
[M+H-H2O]+	310.238230	186.8
[M+HCOO]-	372.239171	206.1
[M+CH3COO]-	386.254821	204.5
[M+Na-2H]-	348.215636	187.6
[M]+	327.24042142	192.7
[M]-	327.24151858	192.7

Literature stripe

literature stripe

Patent stripe

patents stripe