CID 3012541

4-(3-pyridylmethylsulfanyl)pyridine-2-carbothioamide

Structural Information

Molecular Formula
C12H11N3S2
SMILES
C1=CC(=CN=C1)CSC2=CC(=NC=C2)C(=S)N
InChI
InChI=1S/C12H11N3S2/c13-12(16)11-6-10(3-5-15-11)17-8-9-2-1-4-14-7-9/h1-7H,8H2,(H2,13,16)
InChIKey
HWMJSGQXZIXFJE-UHFFFAOYSA-N
Compound name
4-(pyridin-3-ylmethylsulfanyl)pyridine-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

261.03943 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.04671 152.5
[M+Na]+ 284.02865 161.0
[M-H]- 260.03215 155.9
[M+NH4]+ 279.07325 166.7
[M+K]+ 300.00259 153.8
[M+H-H2O]+ 244.03669 144.7
[M+HCOO]- 306.03763 163.9
[M+CH3COO]- 320.05328 163.3
[M+Na-2H]- 282.01410 154.6
[M]+ 261.03888 152.3
[M]- 261.03998 152.3
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.