CID 215022

O-butyl s-((3,4-dichlorophenyl)methyl) 3-pyridinylcarbonimidothioate

Structural Information

Molecular Formula
C17H18Cl2N2OS
SMILES
CCCCC1=C(C=CC=N1)NC(=O)SCC2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C17H18Cl2N2OS/c1-2-3-5-15-16(6-4-9-20-15)21-17(22)23-11-12-7-8-13(18)14(19)10-12/h4,6-10H,2-3,5,11H2,1H3,(H,21,22)
InChIKey
UJCBOPLWWDKGLE-UHFFFAOYSA-N
Compound name
S-[(3,4-dichlorophenyl)methyl] N-(2-butylpyridin-3-yl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

368.0517 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.05898 185.1
[M+Na]+ 391.04092 199.9
[M+NH4]+ 386.08552 193.5
[M+K]+ 407.01486 188.2
[M-H]- 367.04442 189.6
[M+Na-2H]- 389.02637 192.7
[M]+ 368.05115 189.6
[M]- 368.05225 189.6
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

patents stripe