CID 4334490

312915-07-4

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₃S

SMILES

C1CC2=C(C1)SC(=C2C#N)NC(=O)CCC(=O)O

InChI

InChI=1S/C12H12N2O3S/c13-6-8-7-2-1-3-9(7)18-12(8)14-10(15)4-5-11(16)17/h1-5H2,(H,14,15)(H,16,17)

InChIKey

CBZQKTUXYAJFKN-UHFFFAOYSA-N

Compound name

4-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 264.05685 Da
Monoisotopic Mass: 1.5
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]+	265.064126	169.1
[M+Na]+	287.046068	178.6
[M-H]-	263.049574	172.4
[M+NH4]+	282.090673	187.8
[M+K]+	303.020008	174.1
[M+H-H2O]+	247.054110	157.6
[M+HCOO]-	309.055051	182.5
[M+CH3COO]-	323.070701	204.5
[M+Na-2H]-	285.031516	167.0
[M]+	264.05630142	166.1
[M]-	264.05739858	166.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.