CID 6478051

3-(4-octyloxy-phenyl)-2-(1-oxy-pyridin-2-ylsulfanyl)-acrylonitrile

Structural Information

Molecular Formula

C₂₂H₂₆N₂O₂S

SMILES

CCCCCCCCOC1=CC=C(C=C1)/C=C(/C#N)\SC2=CC=CC=[N+]2[O-]

InChI

InChI=1S/C22H26N2O2S/c1-2-3-4-5-6-9-16-26-20-13-11-19(12-14-20)17-21(18-23)27-22-10-7-8-15-24(22)25/h7-8,10-15,17H,2-6,9,16H2,1H3/b21-17-

InChIKey

QFFBBOMICGUSSW-FXBPSFAMSA-N

Compound name

(Z)-3-(4-octoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylprop-2-enenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 382.1715 Da
Monoisotopic Mass: 6.0
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]+	383.178776	199.4
[M+Na]+	405.160718	205.8
[M-H]-	381.164224	201.5
[M+NH4]+	400.205323	208.0
[M+K]+	421.134658	194.1
[M+H-H2O]+	365.168760	187.8
[M+HCOO]-	427.169701	210.1
[M+CH3COO]-	441.185351	218.4
[M+Na-2H]-	403.146166	198.7
[M]+	382.17095142	196.0
[M]-	382.17204858	196.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.