CID 6478045

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

Structural Information

Molecular Formula
C15H12N2O2S
SMILES
COC1=CC=C(C=C1)/C=C(/C#N)\SC2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C15H12N2O2S/c1-19-13-7-5-12(6-8-13)10-14(11-16)20-15-4-2-3-9-17(15)18/h2-10H,1H3/b14-10-
InChIKey
ADLWVRIUBBBTBG-UVTDQMKNSA-N
Compound name
(Z)-3-(4-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylprop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.06195 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.06923 172.4
[M+Na]+ 307.05117 181.6
[M-H]- 283.05467 175.7
[M+NH4]+ 302.09577 184.6
[M+K]+ 323.02511 171.4
[M+H-H2O]+ 267.05921 162.1
[M+HCOO]- 329.06015 185.1
[M+CH3COO]- 343.07580 199.8
[M+Na-2H]- 305.03662 174.6
[M]+ 284.06140 166.9
[M]- 284.06250 166.9
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.