CID 9579462

127142-19-2

Structural Information

Molecular Formula
C19H26N6S2
SMILES
C/C(=N\NC(=S)NNC(=S)NC12CC3CC(C1)CC(C3)C2)/C4=CC=CC=N4
InChI
InChI=1S/C19H26N6S2/c1-12(16-4-2-3-5-20-16)22-24-18(27)25-23-17(26)21-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15H,6-11H2,1H3,(H2,21,23,26)(H2,24,25,27)/b22-12+
InChIKey
HBOBFWOQJMNASF-WSDLNYQXSA-N
Compound name
1-(1-adamantyl)-3-[[(E)-1-pyridin-2-ylethylideneamino]carbamothioylamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.16605 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.17333 170.1
[M+Na]+ 425.15527 167.1
[M-H]- 401.15877 164.2
[M+NH4]+ 420.19987 185.6
[M+K]+ 441.12921 164.3
[M+H-H2O]+ 385.16331 164.0
[M+HCOO]- 447.16425 169.4
[M+CH3COO]- 461.17990 174.1
[M+Na-2H]- 423.14072 184.3
[M]+ 402.16550 169.7
[M]- 402.16660 169.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.