CID 3033582

O-ethyl n-heptylcarbamothioate

Structural Information

Molecular Formula

C₁₀H₂₁NOS

SMILES

CCCCCCCNC(=S)OCC

InChI

InChI=1S/C10H21NOS/c1-3-5-6-7-8-9-11-10(13)12-4-2/h3-9H2,1-2H3,(H,11,13)

InChIKey

XTGALXRCFNCYBS-UHFFFAOYSA-N

Compound name

O-ethyl N-heptylcarbamothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 203.13438 Da
Monoisotopic Mass: 3.8
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]+	204.141656	149.3
[M+Na]+	226.123598	154.1
[M-H]-	202.127104	149.0
[M+NH4]+	221.168203	168.8
[M+K]+	242.097538	151.9
[M+H-H2O]+	186.131640	143.3
[M+HCOO]-	248.132581	166.6
[M+CH3COO]-	262.148231	188.4
[M+Na-2H]-	224.109046	149.9
[M]+	203.13383142	153.2
[M]-	203.13492858	153.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.