CID 689492

39263-80-4

Structural Information

Molecular Formula

C₁₂H₁₅N₃S

SMILES

C1CCC2(C1)NC(=S)N(N2)C3=CC=CC=C3

InChI

InChI=1S/C12H15N3S/c16-11-13-12(8-4-5-9-12)14-15(11)10-6-2-1-3-7-10/h1-3,6-7,14H,4-5,8-9H2,(H,13,16)

InChIKey

YOVKZKLGVGKTHH-UHFFFAOYSA-N

Compound name

2-phenyl-1,2,4-triazaspiro[4.4]nonane-3-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 1
Patents: 233.09866 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	234.105936	153.1
[M+Na]+	256.087878	160.9
[M-H]-	232.091384	155.5
[M+NH4]+	251.132483	172.0
[M+K]+	272.061818	155.4
[M+H-H2O]+	216.095920	146.0
[M+HCOO]-	278.096861	164.3
[M+CH3COO]-	292.112511	163.6
[M+Na-2H]-	254.073326	152.0
[M]+	233.09811142	146.6
[M]-	233.09920858	146.6

Literature stripe

literature stripe

Patent stripe

patents stripe