CID 135523798

1-(2-nitrophenyl)-1h,4h,5h-pyrazolo[3,4-d]pyrimidin-4-one

Structural Information

Molecular Formula
C11H7N5O3
SMILES
C1=CC=C(C(=C1)N2C3=C(C=N2)C(=O)NC=N3)[N+](=O)[O-]
InChI
InChI=1S/C11H7N5O3/c17-11-7-5-14-15(10(7)12-6-13-11)8-3-1-2-4-9(8)16(18)19/h1-6H,(H,12,13,17)
InChIKey
KXVMVMJFTTWLLT-UHFFFAOYSA-N
Compound name
1-(2-nitrophenyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.0549 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.06218 151.0
[M+Na]+ 280.04412 161.5
[M-H]- 256.04762 153.9
[M+NH4]+ 275.08872 163.6
[M+K]+ 296.01806 152.2
[M+H-H2O]+ 240.05216 146.0
[M+HCOO]- 302.05310 172.8
[M+CH3COO]- 316.06875 185.2
[M+Na-2H]- 278.02957 161.6
[M]+ 257.05435 150.4
[M]- 257.05545 150.4
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.