CID 3002201

2-(4-methyl-benzylsulfanyl)-thioisonicotinamide

Structural Information

Molecular Formula
C14H14N2S2
SMILES
CC1=CC=C(C=C1)CSC2=NC=CC(=C2)C(=S)N
InChI
InChI=1S/C14H14N2S2/c1-10-2-4-11(5-3-10)9-18-13-8-12(14(15)17)6-7-16-13/h2-8H,9H2,1H3,(H2,15,17)
InChIKey
VHQMPMNFIQBTGY-UHFFFAOYSA-N
Compound name
2-[(4-methylphenyl)methylsulfanyl]pyridine-4-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.05984 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.06712 157.4
[M+Na]+ 297.04906 165.7
[M-H]- 273.05256 162.1
[M+NH4]+ 292.09366 172.7
[M+K]+ 313.02300 158.3
[M+H-H2O]+ 257.05710 149.9
[M+HCOO]- 319.05804 169.2
[M+CH3COO]- 333.07369 168.4
[M+Na-2H]- 295.03451 157.8
[M]+ 274.05929 157.8
[M]- 274.06039 157.8
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.