CID 4640556

39159-35-8

Structural Information

Molecular Formula

C₁₀H₂₁NOS

SMILES

CCN(CC)CCSCC(C=C)O

InChI

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

InChIKey

JMRCTLPPBZMTGE-UHFFFAOYSA-N

Compound name

1-[2-(diethylamino)ethylsulfanyl]but-3-en-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 203.13438 Da
Monoisotopic Mass: 1.6
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]+	204.14166	149.8
[M+Na]+	226.12360	157.4
[M+NH4]+	221.16820	157.1
[M+K]+	242.09754	150.0
[M-H]-	202.12710	149.4
[M+Na-2H]-	224.10905	151.3
[M]+	203.13383	150.9
[M]-	203.13493	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.