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[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

246.03084 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.03812 150.1
[M+Na]+ 269.02006 163.7
[M-H]- 245.02356 152.2
[M+NH4]+ 264.06466 165.2
[M+K]+ 284.99400 156.4
[M+H-H2O]+ 229.02810 141.0
[M+HCOO]- 291.02904 166.1
[M+CH3COO]- 305.04469 162.7
[M+Na-2H]- 267.00551 157.5
[M]+ 246.03029 153.0
[M]- 246.03139 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