CID 136321308

54738-66-8

Structural Information

Molecular Formula
C6H7N5O
SMILES
CN1C2=C(C(=N1)N)C(=O)NC=N2
InChI
InChI=1S/C6H7N5O/c1-11-5-3(4(7)10-11)6(12)9-2-8-5/h2H,1H3,(H2,7,10)(H,8,9,12)
InChIKey
KTSXHMMOCZUKOW-UHFFFAOYSA-N
Compound name
3-amino-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

165.06506 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.07234 131.9
[M+Na]+ 188.05428 145.0
[M-H]- 164.05778 131.1
[M+NH4]+ 183.09888 149.6
[M+K]+ 204.02822 140.8
[M+H-H2O]+ 148.06232 124.4
[M+HCOO]- 210.06326 153.6
[M+CH3COO]- 224.07891 145.5
[M+Na-2H]- 186.03973 139.8
[M]+ 165.06451 132.3
[M]- 165.06561 132.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.