CID 3024689

96804-66-9

Structural Information

Molecular Formula

C₁₄H₂₁N₃O₂S

SMILES

CCOC(=O)CCN(C(=S)NC1=CC=CC=C1)N(C)C

InChI

InChI=1S/C14H21N3O2S/c1-4-19-13(18)10-11-17(16(2)3)14(20)15-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H,15,20)

InChIKey

JJYYSFZGZQNDPA-UHFFFAOYSA-N

Compound name

ethyl 3-[dimethylamino(phenylcarbamothioyl)amino]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 295.13544 Da
Monoisotopic Mass: 2.1
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]+	296.142716	171.5
[M+Na]+	318.124658	174.3
[M-H]-	294.128164	176.9
[M+NH4]+	313.169263	187.2
[M+K]+	334.098598	173.6
[M+H-H2O]+	278.132700	162.8
[M+HCOO]-	340.133641	191.5
[M+CH3COO]-	354.149291	213.8
[M+Na-2H]-	316.110106	171.5
[M]+	295.13489142	175.3
[M]-	295.13598858	175.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe