CID 49767668

3-[(e)-(6-chloro-2-quinolyl)methyleneamino]-2-ethyl-isothiourea

Structural Information

Molecular Formula
C13H13ClN4S
SMILES
CCS/C(=N/N=C/C1=NC2=C(C=C1)C=C(C=C2)Cl)/N
InChI
InChI=1S/C13H13ClN4S/c1-2-19-13(15)18-16-8-11-5-3-9-7-10(14)4-6-12(9)17-11/h3-8H,2H2,1H3,(H2,15,18)/b16-8+
InChIKey
JJWRUAKERYZZBC-LZYBPNLTSA-N
Compound name
ethyl N'-[(E)-(6-chloroquinolin-2-yl)methylideneamino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

292.05493 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.06221 163.5
[M+Na]+ 315.04415 172.2
[M-H]- 291.04765 168.7
[M+NH4]+ 310.08875 180.7
[M+K]+ 331.01809 166.2
[M+H-H2O]+ 275.05219 156.2
[M+HCOO]- 337.05313 180.2
[M+CH3COO]- 351.06878 209.4
[M+Na-2H]- 313.02960 168.3
[M]+ 292.05438 167.5
[M]- 292.05548 167.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.