CID 20785205

100644-66-4

Structural Information

Molecular Formula
C6H6ClN5
SMILES
CN1C2=C(C=N1)C(=NC(=N2)N)Cl
InChI
InChI=1S/C6H6ClN5/c1-12-5-3(2-9-12)4(7)10-6(8)11-5/h2H,1H3,(H2,8,10,11)
InChIKey
LSZNUJWHYLMPRG-UHFFFAOYSA-N
Compound name
4-chloro-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

183.03117 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.03845 134.8
[M+Na]+ 206.02039 148.6
[M-H]- 182.02389 134.8
[M+NH4]+ 201.06499 153.2
[M+K]+ 221.99433 143.8
[M+H-H2O]+ 166.02843 127.1
[M+HCOO]- 228.02937 152.7
[M+CH3COO]- 242.04502 148.6
[M+Na-2H]- 204.00584 142.6
[M]+ 183.03062 137.8
[M]- 183.03172 137.8
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

patents stripe