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]+	206.084546	146.3
[M+Na]+	228.066488	151.3
[M-H]-	204.069994	146.3
[M+NH4]+	223.111093	165.2
[M+K]+	244.040428	150.9
[M+H-H2O]+	188.074530	140.4
[M+HCOO]-	250.075471	162.9
[M+CH3COO]-	264.091121	187.8
[M+Na-2H]-	226.051936	145.8
[M]+	205.07672142	150.4
[M]-	205.07781858	150.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.