CID 287257

S-benzyl pyridine-3-carbothioate

Structural Information

Molecular Formula
C13H11NOS
SMILES
C1=CC=C(C=C1)CSC(=O)C2=CN=CC=C2
InChI
InChI=1S/C13H11NOS/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2
InChIKey
YOXMUUKARXTLMA-UHFFFAOYSA-N
Compound name
S-benzyl pyridine-3-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.05614 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.06342 148.8
[M+Na]+ 252.04536 156.5
[M-H]- 228.04886 154.2
[M+NH4]+ 247.08996 165.7
[M+K]+ 268.01930 152.1
[M+H-H2O]+ 212.05340 141.1
[M+HCOO]- 274.05434 166.7
[M+CH3COO]- 288.06999 186.8
[M+Na-2H]- 250.03081 153.3
[M]+ 229.05559 150.3
[M]- 229.05669 150.3
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.