CID 18179386

32750-89-3

Structural Information

Molecular Formula

C₁₃H₂₅NO₂S₂

SMILES

CCCCN(CCCC)C(=S)SCCC(=O)OC

InChI

InChI=1S/C13H25NO2S2/c1-4-6-9-14(10-7-5-2)13(17)18-11-8-12(15)16-3/h4-11H2,1-3H3

InChIKey

HOZLJOUMYIBQLE-UHFFFAOYSA-N

Compound name

methyl 3-(dibutylcarbamothioylsulfanyl)propanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 99
Patents: 291.13266 Da
Monoisotopic Mass: 3.6
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]+	292.13994	169.8
[M+Na]+	314.12188	172.9
[M-H]-	290.12538	169.9
[M+NH4]+	309.16648	186.1
[M+K]+	330.09582	169.9
[M+H-H2O]+	274.12992	162.5
[M+HCOO]-	336.13086	179.8
[M+CH3COO]-	350.14651	206.4
[M+Na-2H]-	312.10733	165.5
[M]+	291.13211	176.5
[M]-	291.13321	176.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe