CID 11996108

896135-73-2

Structural Information

Molecular Formula

C₁₁H₈BrN₅

SMILES

C1=CC(=CC(=C1)Br)N2C3=NC=NC(=C3C=N2)N

InChI

InChI=1S/C11H8BrN5/c12-7-2-1-3-8(4-7)17-11-9(5-16-17)10(13)14-6-15-11/h1-6H,(H2,13,14,15)

InChIKey

FDGAKGGKOJTCTR-UHFFFAOYSA-N

Compound name

1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 288.9963 Da
Monoisotopic Mass: 2.2
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]+	290.00358	152.5
[M+Na]+	311.98552	167.3
[M-H]-	287.98902	158.5
[M+NH4]+	307.03012	169.3
[M+K]+	327.95946	154.4
[M+H-H2O]+	271.99356	150.1
[M+HCOO]-	333.99450	172.8
[M+CH3COO]-	348.01015	166.9
[M+Na-2H]-	309.97097	161.8
[M]+	288.99575	171.8
[M]-	288.99685	171.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe