CID 3003007

4-benzylsulfanylpyridine-2-carbothioamide

Structural Information

Molecular Formula
C13H12N2S2
SMILES
C1=CC=C(C=C1)CSC2=CC(=NC=C2)C(=S)N
InChI
InChI=1S/C13H12N2S2/c14-13(16)12-8-11(6-7-15-12)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,14,16)
InChIKey
CRPAXYVLKKQUOY-UHFFFAOYSA-N
Compound name
4-benzylsulfanylpyridine-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

260.0442 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.05148 153.2
[M+Na]+ 283.03342 161.1
[M-H]- 259.03692 157.7
[M+NH4]+ 278.07802 168.7
[M+K]+ 299.00736 154.0
[M+H-H2O]+ 243.04146 145.8
[M+HCOO]- 305.04240 165.4
[M+CH3COO]- 319.05805 164.3
[M+Na-2H]- 281.01887 154.7
[M]+ 260.04365 152.9
[M]- 260.04475 152.9
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.