CID 52908216

Methyl 2-{4-chloro-1h-pyrazolo[3,4-d]pyrimidin-1-yl}acetate

Structural Information

Molecular Formula
C8H7ClN4O2
SMILES
COC(=O)CN1C2=C(C=N1)C(=NC=N2)Cl
InChI
InChI=1S/C8H7ClN4O2/c1-15-6(14)3-13-8-5(2-12-13)7(9)10-4-11-8/h2,4H,3H2,1H3
InChIKey
DXGYHPGWRMBPBX-UHFFFAOYSA-N
Compound name
methyl 2-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.02576 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.033036 143.3
[M+Na]+ 249.014978 156.0
[M-H]- 225.018484 143.4
[M+NH4]+ 244.059583 160.1
[M+K]+ 264.988918 152.2
[M+H-H2O]+ 209.023020 135.1
[M+HCOO]- 271.023961 159.7
[M+CH3COO]- 285.039611 186.1
[M+Na-2H]- 247.000426 150.2
[M]+ 226.02521142 149.7
[M]- 226.02630858 149.7
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.