CID 3087964

Brn 5098156

Structural Information

Molecular Formula

C₁₃H₁₂N₄O₂S

SMILES

CCOC1=CC=CC=C1C2=NN3C(=N)CC(=O)N=C3S2

InChI

InChI=1S/C13H12N4O2S/c1-2-19-9-6-4-3-5-8(9)12-16-17-10(14)7-11(18)15-13(17)20-12/h3-6,14H,2,7H2,1H3

InChIKey

NSGAHSHMJCJEFR-UHFFFAOYSA-N

Compound name

2-(2-ethoxyphenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 288.06808 Da
Monoisotopic Mass: 2.1
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]+	289.075356	163.4
[M+Na]+	311.057298	173.5
[M-H]-	287.060804	167.8
[M+NH4]+	306.101903	178.5
[M+K]+	327.031238	168.3
[M+H-H2O]+	271.065340	155.3
[M+HCOO]-	333.066281	178.9
[M+CH3COO]-	347.081931	174.8
[M+Na-2H]-	309.042746	165.4
[M]+	288.06753142	165.3
[M]-	288.06862858	165.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.