CID 1675019

299953-51-8

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₃S

SMILES

C1CCC2=C(C1)C(=C(S2)NC(=O)/C=C/C(=O)O)C#N

InChI

InChI=1S/C13H12N2O3S/c14-7-9-8-3-1-2-4-10(8)19-13(9)15-11(16)5-6-12(17)18/h5-6H,1-4H2,(H,15,16)(H,17,18)/b6-5+

InChIKey

GDNQGWDLWYBAMQ-AATRIKPKSA-N

Compound name

(E)-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 276.05685 Da
Monoisotopic Mass: 2.4
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]+	277.064126	170.7
[M+Na]+	299.046068	179.3
[M-H]-	275.049574	173.4
[M+NH4]+	294.090673	187.3
[M+K]+	315.020008	173.8
[M+H-H2O]+	259.054110	158.9
[M+HCOO]-	321.055051	182.1
[M+CH3COO]-	335.070701	206.0
[M+Na-2H]-	297.031516	169.4
[M]+	276.05630142	165.2
[M]-	276.05739858	165.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.