CID 11392731

832715-52-3

Structural Information

Molecular Formula

C₁₁H₆BrClN₄

SMILES

C1=CC(=CC=C1N2C3=C(C=N2)C(=NC=N3)Cl)Br

InChI

InChI=1S/C11H6BrClN4/c12-7-1-3-8(4-2-7)17-11-9(5-16-17)10(13)14-6-15-11/h1-6H

InChIKey

UZYNDGAOOONELP-UHFFFAOYSA-N

Compound name

1-(4-bromophenyl)-4-chloropyrazolo[3,4-d]pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 307.94644 Da
Monoisotopic Mass: 3.5
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]+	308.95372	153.4
[M+Na]+	330.93566	170.0
[M-H]-	306.93916	159.5
[M+NH4]+	325.98026	170.9
[M+K]+	346.90960	156.4
[M+H-H2O]+	290.94370	151.6
[M+HCOO]-	352.94464	168.8
[M+CH3COO]-	366.96029	168.3
[M+Na-2H]-	328.92111	162.6
[M]+	307.94589	176.0
[M]-	307.94699	176.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe