CID 135408780

6-chloro-1-phenyl-1h,4h,5h-pyrazolo[3,4-d]pyrimidin-4-one

Structural Information

Molecular Formula
C11H7ClN4O
SMILES
C1=CC=C(C=C1)N2C3=C(C=N2)C(=O)NC(=N3)Cl
InChI
InChI=1S/C11H7ClN4O/c12-11-14-9-8(10(17)15-11)6-13-16(9)7-4-2-1-3-5-7/h1-6H,(H,14,15,17)
InChIKey
GMXPVUMJGVSVLG-UHFFFAOYSA-N
Compound name
6-chloro-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

246.03084 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.038116 150.1
[M+Na]+ 269.020058 163.7
[M-H]- 245.023564 152.2
[M+NH4]+ 264.064663 165.2
[M+K]+ 284.993998 156.4
[M+H-H2O]+ 229.028100 141.0
[M+HCOO]- 291.029041 166.1
[M+CH3COO]- 305.044691 162.7
[M+Na-2H]- 267.005506 157.5
[M]+ 246.03029142 153.0
[M]- 246.03138858 153.0
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