CID 52540

73806-70-9

Structural Information

Molecular Formula

C₁₂H₂₃NO₂S₂

SMILES

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

InChI

InChI=1S/C12H23NO2S2/c1-3-13(4-2)12(16)17-10-8-6-5-7-9-11(14)15/h3-10H2,1-2H3,(H,14,15)

InChIKey

PPXRYGKVZOEKPA-UHFFFAOYSA-N

Compound name

7-(diethylcarbamothioylsulfanyl)heptanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 277.11703 Da
Monoisotopic Mass: 3.1
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]+	278.124306	165.3
[M+Na]+	300.106248	168.3
[M-H]-	276.109754	164.0
[M+NH4]+	295.150853	181.3
[M+K]+	316.080188	164.6
[M+H-H2O]+	260.114290	158.4
[M+HCOO]-	322.115231	174.1
[M+CH3COO]-	336.130881	201.6
[M+Na-2H]-	298.091696	161.0
[M]+	277.11648142	169.8
[M]-	277.11757858	169.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.