CID 2807580

65076-02-0

Structural Information

Molecular Formula

C₁₂H₁₅NO₄S

SMILES

CCOC(=O)C(=CNC1=CSC=C1)C(=O)OCC

InChI

InChI=1S/C12H15NO4S/c1-3-16-11(14)10(12(15)17-4-2)7-13-9-5-6-18-8-9/h5-8,13H,3-4H2,1-2H3

InChIKey

MVTXURCRYVWETP-UHFFFAOYSA-N

Compound name

diethyl 2-[(thiophen-3-ylamino)methylidene]propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 32
Patents: 269.07217 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]+	270.079446	163.8
[M+Na]+	292.061388	168.9
[M-H]-	268.064894	167.1
[M+NH4]+	287.105993	181.7
[M+K]+	308.035328	167.2
[M+H-H2O]+	252.069430	157.2
[M+HCOO]-	314.070371	182.1
[M+CH3COO]-	328.086021	195.0
[M+Na-2H]-	290.046836	162.1
[M]+	269.07162142	168.4
[M]-	269.07271858	168.4

Literature stripe

literature stripe

Patent stripe

patents stripe