CID 6478048

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

Structural Information

Molecular Formula
C14H8Cl2N2OS
SMILES
C1=CC=[N+](C(=C1)S/C(=C\C2=C(C=C(C=C2)Cl)Cl)/C#N)[O-]
InChI
InChI=1S/C14H8Cl2N2OS/c15-11-5-4-10(13(16)8-11)7-12(9-17)20-14-3-1-2-6-18(14)19/h1-8H/b12-7-
InChIKey
YGLQNOVVRNSXEO-GHXNOFRVSA-N
Compound name
(Z)-3-(2,4-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylprop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.97345 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.98073 176.4
[M+Na]+ 344.96267 187.4
[M-H]- 320.96617 179.2
[M+NH4]+ 340.00727 188.7
[M+K]+ 360.93661 174.9
[M+H-H2O]+ 304.97071 168.4
[M+HCOO]- 366.97165 180.6
[M+CH3COO]- 380.98730 203.6
[M+Na-2H]- 342.94812 177.1
[M]+ 321.97290 172.7
[M]- 321.97400 172.7
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.