CID 21098054

508220-96-0

Structural Information

Molecular Formula

C₇H₇BrN₄S

SMILES

CN1C2=NC(=NC=C2C(=N1)Br)SC

InChI

InChI=1S/C7H7BrN4S/c1-12-6-4(5(8)11-12)3-9-7(10-6)13-2/h3H,1-2H3

InChIKey

AGHFFRAGILDXOO-UHFFFAOYSA-N

Compound name

3-bromo-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 257.9575 Da
Monoisotopic Mass: 2.1
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]+	258.964776	134.1
[M+Na]+	280.946718	151.8
[M-H]-	256.950224	138.3
[M+NH4]+	275.991323	154.5
[M+K]+	296.920658	140.0
[M+H-H2O]+	240.954760	134.4
[M+HCOO]-	302.955701	149.8
[M+CH3COO]-	316.971351	150.4
[M+Na-2H]-	278.932166	141.4
[M]+	257.95695142	158.5
[M]-	257.95804858	158.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe