CID 3146573

439947-46-3

Structural Information

Molecular Formula

C₁₉H₁₅N₃O₄S

SMILES

CC1=CC=C(C=C1)C2C(=C(C(=O)N2C3=NN=C(S3)C)O)C(=O)C4=CC=CO4

InChI

InChI=1S/C19H15N3O4S/c1-10-5-7-12(8-6-10)15-14(16(23)13-4-3-9-26-13)17(24)18(25)22(15)19-21-20-11(2)27-19/h3-9,15,24H,1-2H3

InChIKey

UCSJLIKOWGXICD-UHFFFAOYSA-N

Compound name

3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 381.07834 Da
Monoisotopic Mass: 3.5
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]+	382.085616	187.0
[M+Na]+	404.067558	199.1
[M-H]-	380.071064	199.2
[M+NH4]+	399.112163	199.4
[M+K]+	420.041498	195.5
[M+H-H2O]+	364.075600	180.9
[M+HCOO]-	426.076541	204.4
[M+CH3COO]-	440.092191	199.2
[M+Na-2H]-	402.053006	180.9
[M]+	381.07779142	194.5
[M]-	381.07888858	194.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.