CID 2497542

2-{[(diethylcarbamoyl)methyl]sulfanyl}acetic acid

Structural Information

Molecular Formula

C₈H₁₅NO₃S

SMILES

CCN(CC)C(=O)CSCC(=O)O

InChI

InChI=1S/C8H15NO3S/c1-3-9(4-2)7(10)5-13-6-8(11)12/h3-6H2,1-2H3,(H,11,12)

InChIKey

UKRHCWRIDHGXGJ-UHFFFAOYSA-N

Compound name

2-[2-(diethylamino)-2-oxoethyl]sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 205.07727 Da
Monoisotopic Mass: 0.7
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]+	206.08455	147.1
[M+Na]+	228.06649	153.8
[M+NH4]+	223.11109	153.2
[M+K]+	244.04043	148.7
[M-H]-	204.06999	145.3
[M+Na-2H]-	226.05194	147.8
[M]+	205.07672	147.5
[M]-	205.07782	147.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.