CID 3087983

Brn 5093560

Structural Information

Molecular Formula

C₁₅H₁₃N₃OS

SMILES

C1CCC2=C(C1)C(=O)N3C(=N2)SC(=N3)C4=CC=CC=C4

InChI

InChI=1S/C15H13N3OS/c19-14-11-8-4-5-9-12(11)16-15-18(14)17-13(20-15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2

InChIKey

HMHPEHYNABVEGI-UHFFFAOYSA-N

Compound name

2-phenyl-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 283.07794 Da
Monoisotopic Mass: 3.1
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]+	284.085216	161.3
[M+Na]+	306.067158	173.1
[M-H]-	282.070664	166.7
[M+NH4]+	301.111763	177.9
[M+K]+	322.041098	166.8
[M+H-H2O]+	266.075200	153.0
[M+HCOO]-	328.076141	176.1
[M+CH3COO]-	342.091791	173.4
[M+Na-2H]-	304.052606	165.9
[M]+	283.07739142	163.7
[M]-	283.07848858	163.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.