CID 9579109

(1e)-1-(2-quinolinyl)ethanone n,n-diisobutylthiosemicarbazone

Structural Information

Molecular Formula
C20H28N4S
SMILES
CC(C)CN(CC(C)C)C(=S)N/N=C(\C)/C1=NC2=CC=CC=C2C=C1
InChI
InChI=1S/C20H28N4S/c1-14(2)12-24(13-15(3)4)20(25)23-22-16(5)18-11-10-17-8-6-7-9-19(17)21-18/h6-11,14-15H,12-13H2,1-5H3,(H,23,25)/b22-16+
InChIKey
WRXKDHONMMXHSG-CJLVFECKSA-N
Compound name
1,1-bis(2-methylpropyl)-3-[(E)-1-quinolin-2-ylethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.20346 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.21074 188.3
[M+Na]+ 379.19268 190.9
[M-H]- 355.19618 192.7
[M+NH4]+ 374.23728 201.5
[M+K]+ 395.16662 187.7
[M+H-H2O]+ 339.20072 179.1
[M+HCOO]- 401.20166 203.6
[M+CH3COO]- 415.21731 229.6
[M+Na-2H]- 377.17813 187.8
[M]+ 356.20291 190.9
[M]- 356.20401 190.9
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.