CID 727045

331461-23-5

Structural Information

Molecular Formula

C₁₂H₁₇N₃OS₂

SMILES

C1CCC(CC1)NC(=S)NNC(=O)C2=CC=CS2

InChI

InChI=1S/C12H17N3OS2/c16-11(10-7-4-8-18-10)14-15-12(17)13-9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H,14,16)(H2,13,15,17)

InChIKey

UGMCLDASMRDHHT-UHFFFAOYSA-N

Compound name

1-cyclohexyl-3-(thiophene-2-carbonylamino)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 3
Patents: 283.0813 Da
Monoisotopic Mass: 3.0
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]+	284.08858	159.8
[M+Na]+	306.07052	164.9
[M+NH4]+	301.11512	167.7
[M+K]+	322.04446	158.2
[M-H]-	282.07402	163.7
[M+Na-2H]-	304.05597	164.2
[M]+	283.08075	162.0
[M]-	283.08185	162.0

Literature stripe

literature stripe

Patent stripe

patents stripe