CID 135408748

5399-91-7

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

5
References

45
Patents

165.06506 Da
Monoisotopic Mass

-1.2
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

literature stripe

Patent stripe

patents stripe