CID 683248

2-phenyl-1,2,4-triazaspiro[4.6]undecane-3-thione

Structural Information

Molecular Formula
C14H19N3S
SMILES
C1CCCC2(CC1)NC(=S)N(N2)C3=CC=CC=C3
InChI
InChI=1S/C14H19N3S/c18-13-15-14(10-6-1-2-7-11-14)16-17(13)12-8-4-3-5-9-12/h3-5,8-9,16H,1-2,6-7,10-11H2,(H,15,18)
InChIKey
ZSEZANMTGPZRIF-UHFFFAOYSA-N
Compound name
2-phenyl-1,2,4-triazaspiro[4.6]undecane-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

261.12997 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.137246 162.9
[M+Na]+ 284.119188 166.9
[M-H]- 260.122694 165.2
[M+NH4]+ 279.163793 177.1
[M+K]+ 300.093128 163.9
[M+H-H2O]+ 244.127230 153.4
[M+HCOO]- 306.128171 170.5
[M+CH3COO]- 320.143821 170.8
[M+Na-2H]- 282.104636 161.8
[M]+ 261.12942142 151.4
[M]- 261.13051858 151.4
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.