CID 3034181

Heptanoyl thiourea

Structural Information

Molecular Formula

C₈H₁₆N₂OS

SMILES

CCCCCCC(=O)NC(=S)N

InChI

InChI=1S/C8H16N2OS/c1-2-3-4-5-6-7(11)10-8(9)12/h2-6H2,1H3,(H3,9,10,11,12)

InChIKey

HQQSVTFPFYOGPS-UHFFFAOYSA-N

Compound name

N-carbamothioylheptanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 188.09833 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]+	189.10561	144.1
[M+Na]+	211.08755	148.8
[M-H]-	187.09105	143.5
[M+NH4]+	206.13215	163.3
[M+K]+	227.06149	146.4
[M+H-H2O]+	171.09559	138.0
[M+HCOO]-	233.09653	161.4
[M+CH3COO]-	247.11218	186.6
[M+Na-2H]-	209.07300	143.8
[M]+	188.09778	144.0
[M]-	188.09888	144.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe