CID 3004616

Nsc658820

Structural Information

Molecular Formula

C₁₅H₁₈N₂O₄S

SMILES

CCOC(=O)C(=CNC(=S)NC1=CC=CC=C1)C(=O)OCC

InChI

InChI=1S/C15H18N2O4S/c1-3-20-13(18)12(14(19)21-4-2)10-16-15(22)17-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3,(H2,16,17,22)

InChIKey

FCKWHZBYPKAORX-UHFFFAOYSA-N

Compound name

diethyl 2-[(phenylcarbamothioylamino)methylidene]propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 322.09872 Da
Monoisotopic Mass: 2.9
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]+	323.105996	176.5
[M+Na]+	345.087938	179.4
[M-H]-	321.091444	179.0
[M+NH4]+	340.132543	189.9
[M+K]+	361.061878	176.6
[M+H-H2O]+	305.095980	168.5
[M+HCOO]-	367.096921	193.2
[M+CH3COO]-	381.112571	208.0
[M+Na-2H]-	343.073386	175.1
[M]+	322.09817142	179.1
[M]-	322.09926858	179.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe