CID 6478044

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

Structural Information

Molecular Formula
C14H10N2OS
SMILES
C1=CC=C(C=C1)/C=C(/C#N)\SC2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C14H10N2OS/c15-11-13(10-12-6-2-1-3-7-12)18-14-8-4-5-9-16(14)17/h1-10H/b13-10-
InChIKey
XOMWKRJIKDLUSR-RAXLEYEMSA-N
Compound name
(Z)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-3-phenylprop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.05139 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.05867 165.6
[M+Na]+ 277.04061 174.8
[M-H]- 253.04411 168.7
[M+NH4]+ 272.08521 178.7
[M+K]+ 293.01455 164.1
[M+H-H2O]+ 237.04865 155.5
[M+HCOO]- 299.04959 178.5
[M+CH3COO]- 313.06524 194.4
[M+Na-2H]- 275.02606 168.6
[M]+ 254.05084 158.3
[M]- 254.05194 158.3
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.