CID 3087963

Brn 4319232

Structural Information

Molecular Formula

C₁₁H₈N₄OS

SMILES

C1C(=N)N2C(=NC1=O)SC(=N2)C3=CC=CC=C3

InChI

InChI=1S/C11H8N4OS/c12-8-6-9(16)13-11-15(8)14-10(17-11)7-4-2-1-3-5-7/h1-5,12H,6H2

InChIKey

SNYUPTIYRXVPBD-UHFFFAOYSA-N

Compound name

5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 244.04189 Da
Monoisotopic Mass: 1.8
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]+	245.04917	151.2
[M+Na]+	267.03111	161.7
[M-H]-	243.03461	155.6
[M+NH4]+	262.07571	167.9
[M+K]+	283.00505	156.3
[M+H-H2O]+	227.03915	143.3
[M+HCOO]-	289.04009	167.2
[M+CH3COO]-	303.05574	163.4
[M+Na-2H]-	265.01656	154.7
[M]+	244.04134	150.7
[M]-	244.04244	150.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.