CID 3078701

Ms-818 free base

Structural Information

Molecular Formula

C₁₂H₁₆N₄O

SMILES

CN1CC2=NC(=NC=C2C1=O)N3CCCCC3

InChI

InChI=1S/C12H16N4O/c1-15-8-10-9(11(15)17)7-13-12(14-10)16-5-3-2-4-6-16/h7H,2-6,8H2,1H3

InChIKey

YMJJMENUYBRBET-UHFFFAOYSA-N

Compound name

6-methyl-2-piperidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 232.13242 Da
Monoisotopic Mass: 0.6
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]+	233.13970	155.3
[M+Na]+	255.12164	163.1
[M-H]-	231.12514	157.0
[M+NH4]+	250.16624	170.4
[M+K]+	271.09558	159.0
[M+H-H2O]+	215.12968	145.3
[M+HCOO]-	277.13062	170.1
[M+CH3COO]-	291.14627	165.8
[M+Na-2H]-	253.10709	157.8
[M]+	232.13187	151.4
[M]-	232.13297	151.4

Literature stripe

literature stripe

Patent stripe

patents stripe