CID 23729157

Tirasemtiv

Structural Information

Molecular Formula

C₁₂H₁₄N₄O

SMILES

CCC(CC)N1C2=NC(=CN=C2NC1=O)C#C

InChI

InChI=1S/C12H14N4O/c1-4-8-7-13-10-11(14-8)16(12(17)15-10)9(5-2)6-3/h1,7,9H,5-6H2,2-3H3,(H,13,15,17)

InChIKey

RSQGZEAXODVTOL-UHFFFAOYSA-N

Compound name

5-ethynyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyrazin-2-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 28
References: 262
Patents: 230.11676 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]+	231.12404	152.6
[M+Na]+	253.10598	165.4
[M+NH4]+	248.15058	155.2
[M+K]+	269.07992	158.2
[M-H]-	229.10948	143.7
[M+Na-2H]-	251.09143	154.0
[M]+	230.11621	151.0
[M]-	230.11731	151.0

Literature stripe

literature stripe

Patent stripe

patents stripe