CID 144094

65039-18-1

Structural Information

Molecular Formula

C₁₈H₂₉NO₃

SMILES

CCCCCCCCCCCCOC1=CC=C(C=C1)[N+](=O)[O-]

InChI

InChI=1S/C18H29NO3/c1-2-3-4-5-6-7-8-9-10-11-16-22-18-14-12-17(13-15-18)19(20)21/h12-15H,2-11,16H2,1H3

InChIKey

VZOAOBWVYOLSII-UHFFFAOYSA-N

Compound name

1-dodecoxy-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 307.21475 Da
Monoisotopic Mass: 7.4
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]+	308.222026	180.5
[M+Na]+	330.203968	183.7
[M-H]-	306.207474	182.5
[M+NH4]+	325.248573	194.6
[M+K]+	346.177908	176.3
[M+H-H2O]+	290.212010	177.2
[M+HCOO]-	352.212951	203.3
[M+CH3COO]-	366.228601	203.3
[M+Na-2H]-	328.189416	183.7
[M]+	307.21420142	184.3
[M]-	307.21529858	184.3

Literature stripe

literature stripe

Patent stripe

patents stripe