CID 49767674

2-hexyl-3-[(e)-2-quinolylmethyleneamino]isothiourea

Structural Information

Molecular Formula
C17H22N4S
SMILES
CCCCCCS/C(=N/N=C/C1=NC2=CC=CC=C2C=C1)/N
InChI
InChI=1S/C17H22N4S/c1-2-3-4-7-12-22-17(18)21-19-13-15-11-10-14-8-5-6-9-16(14)20-15/h5-6,8-11,13H,2-4,7,12H2,1H3,(H2,18,21)/b19-13+
InChIKey
ABHLXCOUVGOJSH-CPNJWEJPSA-N
Compound name
hexyl N'-[(E)-quinolin-2-ylmethylideneamino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.15652 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.16380 172.9
[M+Na]+ 337.14574 178.2
[M-H]- 313.14924 177.1
[M+NH4]+ 332.19034 188.0
[M+K]+ 353.11968 173.0
[M+H-H2O]+ 297.15378 163.6
[M+HCOO]- 359.15472 192.9
[M+CH3COO]- 373.17037 216.6
[M+Na-2H]- 335.13119 177.1
[M]+ 314.15597 175.8
[M]- 314.15707 175.8
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.