CID 16227344

421561-66-2

Structural Information

Molecular Formula

C₁₃H₁₅N₃O₂S

SMILES

COC(=O)CC1=NC(=C2C3=C(CCCC3)SC2=N1)N

InChI

InChI=1S/C13H15N3O2S/c1-18-10(17)6-9-15-12(14)11-7-4-2-3-5-8(7)19-13(11)16-9/h2-6H2,1H3,(H2,14,15,16)

InChIKey

COOIKUWHKPOSMG-UHFFFAOYSA-N

Compound name

methyl 2-(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 277.0885 Da
Monoisotopic Mass: 2.3
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]+	278.095776	159.7
[M+Na]+	300.077718	169.2
[M-H]-	276.081224	162.4
[M+NH4]+	295.122323	177.5
[M+K]+	316.051658	165.0
[M+H-H2O]+	260.085760	153.0
[M+HCOO]-	322.086701	174.4
[M+CH3COO]-	336.102351	171.3
[M+Na-2H]-	298.063166	162.3
[M]+	277.08795142	162.6
[M]-	277.08904858	162.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.