CID 3087981

Brn 5025317

Structural Information

Molecular Formula

C₁₀H₁₁N₃OS

SMILES

CC1=NN2C(=O)C3=C(CCCC3)N=C2S1

InChI

InChI=1S/C10H11N3OS/c1-6-12-13-9(14)7-4-2-3-5-8(7)11-10(13)15-6/h2-5H2,1H3

InChIKey

HGEKKZLUEPYLJK-UHFFFAOYSA-N

Compound name

2-methyl-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: 221.06229 Da
Monoisotopic Mass: 1.4
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]+	222.06957	144.5
[M+Na]+	244.05151	157.1
[M-H]-	220.05501	147.0
[M+NH4]+	239.09611	164.2
[M+K]+	260.02545	152.7
[M+H-H2O]+	204.05955	137.8
[M+HCOO]-	266.06049	159.5
[M+CH3COO]-	280.07614	157.8
[M+Na-2H]-	242.03696	149.3
[M]+	221.06174	147.9
[M]-	221.06284	147.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.