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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.17878 199.4
[M+Na]+ 405.16072 205.8
[M-H]- 381.16422 201.5
[M+NH4]+ 400.20532 208.0
[M+K]+ 421.13466 194.1
[M+H-H2O]+ 365.16876 187.8
[M+HCOO]- 427.16970 210.1
[M+CH3COO]- 441.18535 218.4
[M+Na-2H]- 403.14617 198.7
[M]+ 382.17095 196.0
[M]- 382.17205 196.0
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

No patent data available for this compound.