CID 3003020

4-[(4-methoxyphenyl)methylsulfanyl]pyridine-2-carbothioamide

Structural Information

Molecular Formula
C14H14N2OS2
SMILES
COC1=CC=C(C=C1)CSC2=CC(=NC=C2)C(=S)N
InChI
InChI=1S/C14H14N2OS2/c1-17-11-4-2-10(3-5-11)9-19-12-6-7-16-13(8-12)14(15)18/h2-8H,9H2,1H3,(H2,15,18)
InChIKey
XAEJBEOVCWLRFH-UHFFFAOYSA-N
Compound name
4-[(4-methoxyphenyl)methylsulfanyl]pyridine-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

290.05475 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.06203 161.4
[M+Na]+ 313.04397 169.3
[M-H]- 289.04747 166.0
[M+NH4]+ 308.08857 175.8
[M+K]+ 329.01791 162.4
[M+H-H2O]+ 273.05201 153.6
[M+HCOO]- 335.05295 173.4
[M+CH3COO]- 349.06860 201.3
[M+Na-2H]- 311.02942 161.9
[M]+ 290.05420 163.0
[M]- 290.05530 163.0
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.