CID 6478049

3-(2,6-dichloro-phenyl)-2-(1-oxy-pyridine-2-sulfonyl)-acrylonitrile

Structural Information

Molecular Formula
C14H8Cl2N2O3S
SMILES
C1=CC=[N+](C(=C1)S(=O)(=O)/C(=C\C2=C(C=CC=C2Cl)Cl)/C#N)[O-]
InChI
InChI=1S/C14H8Cl2N2O3S/c15-12-4-3-5-13(16)11(12)8-10(9-17)22(20,21)14-6-1-2-7-18(14)19/h1-8H/b10-8-
InChIKey
NMZLKCRMOZEXII-NTMALXAHSA-N
Compound name
(Z)-3-(2,6-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfonylprop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.96326 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.97054 187.6
[M+Na]+ 376.95248 198.6
[M-H]- 352.95598 190.8
[M+NH4]+ 371.99708 198.4
[M+K]+ 392.92642 186.8
[M+H-H2O]+ 336.96052 179.6
[M+HCOO]- 398.96146 191.0
[M+CH3COO]- 412.97711 205.7
[M+Na-2H]- 374.93793 189.2
[M]+ 353.96271 184.4
[M]- 353.96381 184.4
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.