CID 6096777

N-benzyl-2-sulfanyl-pyridine-3-carbothioamide

Structural Information

Molecular Formula
C13H12N2S2
SMILES
C1=CC=C(C=C1)CNC(=S)C2=CC=CNC2=S
InChI
InChI=1S/C13H12N2S2/c16-12-11(7-4-8-14-12)13(17)15-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,14,16)(H,15,17)
InChIKey
UPRXAXBCNAZDIP-UHFFFAOYSA-N
Compound name
N-benzyl-2-sulfanylidene-1H-pyridine-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

260.0442 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.05148 152.9
[M+Na]+ 283.03342 160.7
[M-H]- 259.03692 156.6
[M+NH4]+ 278.07802 168.0
[M+K]+ 299.00736 152.4
[M+H-H2O]+ 243.04146 145.8
[M+HCOO]- 305.04240 164.4
[M+CH3COO]- 319.05805 163.5
[M+Na-2H]- 281.01887 155.0
[M]+ 260.04365 151.0
[M]- 260.04475 151.0
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.