CID 483635

4-[(3-nitrophenyl)methylthio]pyridine-2-carbonitrile

Structural Information

Molecular Formula
C13H9N3O2S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])CSC2=CC(=NC=C2)C#N
InChI
InChI=1S/C13H9N3O2S/c14-8-11-7-13(4-5-15-11)19-9-10-2-1-3-12(6-10)16(17)18/h1-7H,9H2
InChIKey
WMJPHSMYKJIQMZ-UHFFFAOYSA-N
Compound name
4-[(3-nitrophenyl)methylsulfanyl]pyridine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

271.04153 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.04881 167.1
[M+Na]+ 294.03075 176.4
[M-H]- 270.03425 171.6
[M+NH4]+ 289.07535 179.8
[M+K]+ 310.00469 167.4
[M+H-H2O]+ 254.03879 156.4
[M+HCOO]- 316.03973 182.4
[M+CH3COO]- 330.05538 201.6
[M+Na-2H]- 292.01620 171.1
[M]+ 271.04098 161.9
[M]- 271.04208 161.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.