CID 73376

5439-93-0

Structural Information

Molecular Formula

C₇H₁₃NO₂S₂

SMILES

CCN(CC)C(=S)SCC(=O)O

InChI

InChI=1S/C7H13NO2S2/c1-3-8(4-2)7(11)12-5-6(9)10/h3-5H2,1-2H3,(H,9,10)

InChIKey

JLMPJCQRACBHOF-UHFFFAOYSA-N

Compound name

2-(diethylcarbamothioylsulfanyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 8
Patents: 207.03877 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]+	208.046046	144.2
[M+Na]+	230.027988	149.3
[M-H]-	206.031494	143.9
[M+NH4]+	225.072593	162.9
[M+K]+	246.001928	146.8
[M+H-H2O]+	190.036030	138.1
[M+HCOO]-	252.036971	154.4
[M+CH3COO]-	266.052621	187.0
[M+Na-2H]-	228.013436	142.1
[M]+	207.03822142	146.9
[M]-	207.03931858	146.9

Literature stripe

literature stripe

Patent stripe

patents stripe