CID 94753

5334-99-6

Structural Information

Molecular Formula
C6H7N5
SMILES
CN1C2=NC=NC(=C2C=N1)N
InChI
InChI=1S/C6H7N5/c1-11-6-4(2-10-11)5(7)8-3-9-6/h2-3H,1H3,(H2,7,8,9)
InChIKey
JBMTUXVKTGBMLE-UHFFFAOYSA-N
Compound name
1-methylpyrazolo[3,4-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

118
Patents

149.07014 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.07742 128.1
[M+Na]+ 172.05936 140.5
[M-H]- 148.06286 128.2
[M+NH4]+ 167.10396 146.9
[M+K]+ 188.03330 137.3
[M+H-H2O]+ 132.06740 120.0
[M+HCOO]- 194.06834 150.9
[M+CH3COO]- 208.08399 142.2
[M+Na-2H]- 170.04481 137.3
[M]+ 149.06959 129.2
[M]- 149.07069 129.2
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