CID 3078206

Brn 5958678

Structural Information

Molecular Formula

C₁₂H₁₅N₃OS

SMILES

CC1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)N)C

InChI

InChI=1S/C12H15N3OS/c1-6-3-4-9-8(5-6)10-11(17-9)14-7(2)15(13)12(10)16/h6H,3-5,13H2,1-2H3

InChIKey

XUQSYCHZJHLNTF-UHFFFAOYSA-N

Compound name

3-amino-2,6-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 249.09358 Da
Monoisotopic Mass: 1.6
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]+	250.100856	153.1
[M+Na]+	272.082798	165.4
[M-H]-	248.086304	156.7
[M+NH4]+	267.127403	172.9
[M+K]+	288.056738	160.2
[M+H-H2O]+	232.090840	147.1
[M+HCOO]-	294.091781	168.8
[M+CH3COO]-	308.107431	166.0
[M+Na-2H]-	270.068246	155.5
[M]+	249.09303142	155.8
[M]-	249.09412858	155.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.