CID 2910268

378222-42-5

Structural Information

Molecular Formula

C₂₁H₂₄N₂O₄S

SMILES

CN(C)CCCN1C(C(=C(C1=O)O)C(=O)C2=CC=CS2)C3=CC=C(C=C3)OC

InChI

InChI=1S/C21H24N2O4S/c1-22(2)11-5-12-23-18(14-7-9-15(27-3)10-8-14)17(20(25)21(23)26)19(24)16-6-4-13-28-16/h4,6-10,13,18,25H,5,11-12H2,1-3H3

InChIKey

VPHXNKREYYLFFS-UHFFFAOYSA-N

Compound name

1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 400.1457 Da
Monoisotopic Mass: 3.4
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]+	401.152976	196.4
[M+Na]+	423.134918	203.2
[M-H]-	399.138424	206.0
[M+NH4]+	418.179523	210.1
[M+K]+	439.108858	199.6
[M+H-H2O]+	383.142960	188.9
[M+HCOO]-	445.143901	213.9
[M+CH3COO]-	459.159551	224.3
[M+Na-2H]-	421.120366	190.2
[M]+	400.14515142	203.1
[M]-	400.14624858	203.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.