CID 21098054

3-bromo-1-methyl-6-(methylsulfanyl)-1h-pyrazolo[3,4-d]pyrimidine

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.96478 134.1
[M+Na]+ 280.94672 151.8
[M-H]- 256.95022 138.3
[M+NH4]+ 275.99132 154.5
[M+K]+ 296.92066 140.0
[M+H-H2O]+ 240.95476 134.4
[M+HCOO]- 302.95570 149.8
[M+CH3COO]- 316.97135 150.4
[M+Na-2H]- 278.93217 141.4
[M]+ 257.95695 158.5
[M]- 257.95805 158.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe