CID 14215

Pebulate

Structural Information

Molecular Formula

C₁₀H₂₁NOS

SMILES

CCCCN(CC)C(=O)SCCC

InChI

InChI=1S/C10H21NOS/c1-4-7-8-11(6-3)10(12)13-9-5-2/h4-9H2,1-3H3

InChIKey

SGEJQUSYQTVSIU-UHFFFAOYSA-N

Compound name

S-propyl N-butyl-N-ethylcarbamothioate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 8
References: 16266
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	149.6
[M+Na]+	226.123598	154.6
[M-H]-	202.127104	150.9
[M+NH4]+	221.168203	169.8
[M+K]+	242.097538	153.8
[M+H-H2O]+	186.131640	143.5
[M+HCOO]-	248.132581	167.4
[M+CH3COO]-	262.148231	192.0
[M+Na-2H]-	224.109046	149.5
[M]+	203.13383142	154.8
[M]-	203.13492858	154.8

Literature stripe

literature stripe

Patent stripe

patents stripe