CID 22172487

65223-79-2

Structural Information

Molecular Formula
C6H5N3O
SMILES
C#CC1=C(NC(=O)N=C1)N
InChI
InChI=1S/C6H5N3O/c1-2-4-3-8-6(10)9-5(4)7/h1,3H,(H3,7,8,9,10)
InChIKey
PPYAFPNEHGRGIQ-UHFFFAOYSA-N
Compound name
6-amino-5-ethynyl-1H-pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

455
Patents

135.04326 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.050536 126.6
[M+Na]+ 158.032478 137.7
[M-H]- 134.035984 124.7
[M+NH4]+ 153.077083 142.4
[M+K]+ 174.006418 134.0
[M+H-H2O]+ 118.040520 113.7
[M+HCOO]- 180.041461 142.7
[M+CH3COO]- 194.057111 180.2
[M+Na-2H]- 156.017926 132.2
[M]+ 135.04271142 118.1
[M]- 135.04380858 118.1
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