CID 9578757

1-[(e)-1-(1-adamantyl)ethylideneamino]-3-[(4-chlorobenzenecarbothioyl)amino]thiourea

Structural Information

Molecular Formula
C20H25ClN4S2
SMILES
C/C(=N\NC(=S)NNC(=S)C1=CC=C(C=C1)Cl)/C23CC4CC(C2)CC(C4)C3
InChI
InChI=1S/C20H25ClN4S2/c1-12(20-9-13-6-14(10-20)8-15(7-13)11-20)22-24-19(27)25-23-18(26)16-2-4-17(21)5-3-16/h2-5,13-15H,6-11H2,1H3,(H,23,26)(H2,24,25,27)/b22-12+
InChIKey
WYASGEAUOQTQNL-WSDLNYQXSA-N
Compound name
1-[(E)-1-(1-adamantyl)ethylideneamino]-3-[(4-chlorobenzenecarbothioyl)amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.1209 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.12818 182.3
[M+Na]+ 443.11012 180.7
[M-H]- 419.11362 178.1
[M+NH4]+ 438.15472 199.8
[M+K]+ 459.08406 176.4
[M+H-H2O]+ 403.11816 178.1
[M+HCOO]- 465.11910 177.1
[M+CH3COO]- 479.13475 186.5
[M+Na-2H]- 441.09557 192.9
[M]+ 420.12035 184.6
[M]- 420.12145 184.6
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.