CID 53375434

1306829-95-7

Structural Information

Molecular Formula

C₆H₅BrN₄S

SMILES

CSC1=NC2=NNC(=C2C=N1)Br

InChI

InChI=1S/C6H5BrN4S/c1-12-6-8-2-3-4(7)10-11-5(3)9-6/h2H,1H3,(H,8,9,10,11)

InChIKey

PBEIXBIKEFRPGU-UHFFFAOYSA-N

Compound name

3-bromo-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 243.94183 Da
Monoisotopic Mass: 2.0
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]+	244.94911	129.9
[M+Na]+	266.93105	146.9
[M-H]-	242.93455	132.7
[M+NH4]+	261.97565	149.9
[M+K]+	282.90499	134.4
[M+H-H2O]+	226.93909	130.5
[M+HCOO]-	288.94003	144.7
[M+CH3COO]-	302.95568	145.8
[M+Na-2H]-	264.91650	138.0
[M]+	243.94128	152.0
[M]-	243.94238	152.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe