CID 3039061

42113-92-8

Structural Information

Molecular Formula

C₉H₁₈N₂OS

SMILES

CCCCCCCC(=O)NC(=S)N

InChI

InChI=1S/C9H18N2OS/c1-2-3-4-5-6-7-8(12)11-9(10)13/h2-7H2,1H3,(H3,10,11,12,13)

InChIKey

DXZVIWFRNGADRH-UHFFFAOYSA-N

Compound name

N-carbamothioyloctanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 202.11398 Da
Monoisotopic Mass: 2.9
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]+	203.12126	148.5
[M+Na]+	225.10320	152.7
[M-H]-	201.10670	147.7
[M+NH4]+	220.14780	167.1
[M+K]+	241.07714	150.1
[M+H-H2O]+	185.11124	142.1
[M+HCOO]-	247.11218	165.5
[M+CH3COO]-	261.12783	189.6
[M+Na-2H]-	223.08865	147.7
[M]+	202.11343	148.7
[M]-	202.11453	148.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe