CID 3050559

66663-63-6

Structural Information

Molecular Formula
C16H17N5S
SMILES
C1CSCCN1C2=NC3=NNC(=C3C(=C2)C4=CC=CC=C4)N
InChI
InChI=1S/C16H17N5S/c17-15-14-12(11-4-2-1-3-5-11)10-13(18-16(14)20-19-15)21-6-8-22-9-7-21/h1-5,10H,6-9H2,(H3,17,18,19,20)
InChIKey
BDGXZMZUBTVABI-UHFFFAOYSA-N
Compound name
4-phenyl-6-thiomorpholin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

311.12045 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.12773 168.4
[M+Na]+ 334.10967 177.5
[M-H]- 310.11317 172.5
[M+NH4]+ 329.15427 179.9
[M+K]+ 350.08361 169.4
[M+H-H2O]+ 294.11771 159.0
[M+HCOO]- 356.11865 180.4
[M+CH3COO]- 370.13430 177.9
[M+Na-2H]- 332.09512 170.7
[M]+ 311.11990 165.0
[M]- 311.12100 165.0
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