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-butyl-3-pyridinyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.0517 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.058976 180.8
[M+Na]+ 391.040918 189.1
[M-H]- 367.044424 185.5
[M+NH4]+ 386.085523 193.9
[M+K]+ 407.014858 181.2
[M+H-H2O]+ 351.048960 173.9
[M+HCOO]- 413.049901 188.5
[M+CH3COO]- 427.065551 214.0
[M+Na-2H]- 389.026366 180.6
[M]+ 368.05115142 187.2
[M]- 368.05224858 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