CID 135778888

79871-76-4

Structural Information

Molecular Formula
C9H11N5O
SMILES
CC1=CC(=O)NC(=N1)N2C(=CC(=N2)C)N
InChI
InChI=1S/C9H11N5O/c1-5-4-8(15)12-9(11-5)14-7(10)3-6(2)13-14/h3-4H,10H2,1-2H3,(H,11,12,15)
InChIKey
JFLSJNRYOJXQKN-UHFFFAOYSA-N
Compound name
2-(5-amino-3-methylpyrazol-1-yl)-4-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

205.09636 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.10364 145.4
[M+Na]+ 228.08558 156.9
[M-H]- 204.08908 146.6
[M+NH4]+ 223.13018 160.2
[M+K]+ 244.05952 152.1
[M+H-H2O]+ 188.09362 136.7
[M+HCOO]- 250.09456 166.1
[M+CH3COO]- 264.11021 185.9
[M+Na-2H]- 226.07103 149.3
[M]+ 205.09581 144.3
[M]- 205.09691 144.3
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