CID 3012543

4-(1-naphthylmethylsulfanyl)pyridine-2-carbothioamide

Structural Information

Molecular Formula
C17H14N2S2
SMILES
C1=CC=C2C(=C1)C=CC=C2CSC3=CC(=NC=C3)C(=S)N
InChI
InChI=1S/C17H14N2S2/c18-17(20)16-10-14(8-9-19-16)21-11-13-6-3-5-12-4-1-2-7-15(12)13/h1-10H,11H2,(H2,18,20)
InChIKey
IIORUEMLEGQVNW-UHFFFAOYSA-N
Compound name
4-(naphthalen-1-ylmethylsulfanyl)pyridine-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.05984 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.06712 165.0
[M+Na]+ 333.04906 173.5
[M-H]- 309.05256 170.1
[M+NH4]+ 328.09366 179.6
[M+K]+ 349.02300 165.2
[M+H-H2O]+ 293.05710 157.5
[M+HCOO]- 355.05804 176.0
[M+CH3COO]- 369.07369 175.4
[M+Na-2H]- 331.03451 167.9
[M]+ 310.05929 165.5
[M]- 310.06039 165.5
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.