CID 215021

Carbonimidothioic acid, 3-pyridinyl-, s-((4-chlorophenyl)methyl) o-ethyl ester

Structural Information

Molecular Formula
C15H15ClN2OS
SMILES
CCC1=C(C=CC=N1)NC(=O)SCC2=CC=C(C=C2)Cl
InChI
InChI=1S/C15H15ClN2OS/c1-2-13-14(4-3-9-17-13)18-15(19)20-10-11-5-7-12(16)8-6-11/h3-9H,2,10H2,1H3,(H,18,19)
InChIKey
SHEMOLMDSVFGNS-UHFFFAOYSA-N
Compound name
S-[(4-chlorophenyl)methyl] N-(2-ethylpyridin-3-yl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.05936 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.06664 168.7
[M+Na]+ 329.04858 183.2
[M+NH4]+ 324.09318 177.5
[M+K]+ 345.02252 172.5
[M-H]- 305.05208 173.5
[M+Na-2H]- 327.03403 177.4
[M]+ 306.05881 173.0
[M]- 306.05991 173.0
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.