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 180.8
[M+Na]+ 391.04092 189.1
[M-H]- 367.04442 185.5
[M+NH4]+ 386.08552 193.9
[M+K]+ 407.01486 181.2
[M+H-H2O]+ 351.04896 173.9
[M+HCOO]- 413.04990 188.5
[M+CH3COO]- 427.06555 214.0
[M+Na-2H]- 389.02637 180.6
[M]+ 368.05115 187.2
[M]- 368.05225 187.2
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