CID 219752

4-chloro-1-phenyl-1h-pyrazolo[3,4-d]pyrimidine

Structural Information

Molecular Formula
C11H7ClN4
SMILES
C1=CC=C(C=C1)N2C3=C(C=N2)C(=NC=N3)Cl
InChI
InChI=1S/C11H7ClN4/c12-10-9-6-15-16(11(9)14-7-13-10)8-4-2-1-3-5-8/h1-7H
InChIKey
DEUTZSDRCGEUBP-UHFFFAOYSA-N
Compound name
4-chloro-1-phenylpyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

54
Patents

230.03592 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.04320 146.6
[M+Na]+ 253.02514 159.5
[M-H]- 229.02864 149.4
[M+NH4]+ 248.06974 162.8
[M+K]+ 268.99908 153.1
[M+H-H2O]+ 213.03318 136.8
[M+HCOO]- 275.03412 163.6
[M+CH3COO]- 289.04977 159.6
[M+Na-2H]- 251.01059 155.2
[M]+ 230.03537 150.2
[M]- 230.03647 150.2
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