CID 3046502

Dtxsid50977793

Structural Information

Molecular Formula

C₁₁H₈ClN₅O

SMILES

C1=CC=C(C=C1)N2C(=C3C(=N)N(C=NC3=N2)O)Cl

InChI

InChI=1S/C11H8ClN5O/c12-9-8-10(13)16(18)6-14-11(8)15-17(9)7-4-2-1-3-5-7/h1-6,13,18H

InChIKey

DMMWOFLZCYGLTJ-UHFFFAOYSA-N

Compound name

3-chloro-5-hydroxy-2-phenylpyrazolo[3,4-d]pyrimidin-4-imine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 261.04175 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	262.049026	154.6
[M+Na]+	284.030968	168.2
[M-H]-	260.034474	157.2
[M+NH4]+	279.075573	169.1
[M+K]+	300.004908	160.8
[M+H-H2O]+	244.039010	145.6
[M+HCOO]-	306.039951	171.7
[M+CH3COO]-	320.055601	167.0
[M+Na-2H]-	282.016416	162.0
[M]+	261.04120142	157.4
[M]-	261.04229858	157.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.