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
5
Annotation Hits

29
References

262
Patents

230.11676 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.12404 150.4
[M+Na]+ 253.10598 162.4
[M-H]- 229.10948 146.5
[M+NH4]+ 248.15058 163.2
[M+K]+ 269.07992 156.3
[M+H-H2O]+ 213.11402 135.2
[M+HCOO]- 275.11496 162.6
[M+CH3COO]- 289.13061 197.2
[M+Na-2H]- 251.09143 153.0
[M]+ 230.11621 146.7
[M]- 230.11731 146.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe