CID 690102

Cyclopentanone thiosemicarbazone

Structural Information

Molecular Formula

C₆H₁₁N₃S

SMILES

C1CCC(=NNC(=S)N)C1

InChI

InChI=1S/C6H11N3S/c7-6(10)9-8-5-3-1-2-4-5/h1-4H2,(H3,7,9,10)

InChIKey

PKHFATUAFMXAKP-UHFFFAOYSA-N

Compound name

(cyclopentylideneamino)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 30
Patents: 157.06737 Da
Monoisotopic Mass: 0.2
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]+	158.07465	132.8
[M+Na]+	180.05659	137.9
[M-H]-	156.06009	136.9
[M+NH4]+	175.10119	155.2
[M+K]+	196.03053	136.1
[M+H-H2O]+	140.06463	126.3
[M+HCOO]-	202.06557	153.8
[M+CH3COO]-	216.08122	181.2
[M+Na-2H]-	178.04204	134.5
[M]+	157.06682	128.1
[M]-	157.06792	128.1

Literature stripe

literature stripe

Patent stripe

patents stripe