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 167.2
[M+Na]+ 329.04858 175.5
[M-H]- 305.05208 172.7
[M+NH4]+ 324.09318 182.1
[M+K]+ 345.02252 168.9
[M+H-H2O]+ 289.05662 159.8
[M+HCOO]- 351.05756 180.7
[M+CH3COO]- 365.07321 202.8
[M+Na-2H]- 327.03403 169.4
[M]+ 306.05881 171.4
[M]- 306.05991 171.4
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.