CID 767669

6-methyl-4-phenyl-2-thioxo-1,2-dihydro-pyridine-3-carbonitrile

Structural Information

Molecular Formula
C13H10N2S
SMILES
CC1=CC(=C(C(=S)N1)C#N)C2=CC=CC=C2
InChI
InChI=1S/C13H10N2S/c1-9-7-11(10-5-3-2-4-6-10)12(8-14)13(16)15-9/h2-7H,1H3,(H,15,16)
InChIKey
SOTKVCNAYQJPMJ-UHFFFAOYSA-N
Compound name
6-methyl-4-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

62
Patents

226.05647 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.063746 155.1
[M+Na]+ 249.045688 167.3
[M-H]- 225.049194 159.2
[M+NH4]+ 244.090293 170.5
[M+K]+ 265.019628 160.2
[M+H-H2O]+ 209.053730 141.8
[M+HCOO]- 271.054671 168.7
[M+CH3COO]- 285.070321 166.0
[M+Na-2H]- 247.031136 157.2
[M]+ 226.05592142 149.9
[M]- 226.05701858 149.9
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

patents stripe