CID 49767673

2-(1-methylbutyl)-3-[(e)-2-quinolylmethyleneamino]isothiourea

Structural Information

Molecular Formula
C16H20N4S
SMILES
CCCC(C)S/C(=N/N=C/C1=NC2=CC=CC=C2C=C1)/N
InChI
InChI=1S/C16H20N4S/c1-3-6-12(2)21-16(17)20-18-11-14-10-9-13-7-4-5-8-15(13)19-14/h4-5,7-12H,3,6H2,1-2H3,(H2,17,20)/b18-11+
InChIKey
RBFMNVAVHNPODR-WOJGMQOQSA-N
Compound name
pentan-2-yl N'-[(E)-quinolin-2-ylmethylideneamino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.14087 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.14815 169.6
[M+Na]+ 323.13009 175.1
[M-H]- 299.13359 174.2
[M+NH4]+ 318.17469 185.2
[M+K]+ 339.10403 170.6
[M+H-H2O]+ 283.13813 160.8
[M+HCOO]- 345.13907 188.9
[M+CH3COO]- 359.15472 214.5
[M+Na-2H]- 321.11554 173.2
[M]+ 300.14032 171.6
[M]- 300.14142 171.6
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.