CID 45828321

4-[1,6-bis(propan-2-yl)-1h-pyrazolo[3,4-b]pyridine-4-carbonyl]thiomorpholine

Structural Information

Molecular Formula
C17H24N4OS
SMILES
CC(C)C1=NC2=C(C=NN2C(C)C)C(=C1)C(=O)N3CCSCC3
InChI
InChI=1S/C17H24N4OS/c1-11(2)15-9-13(17(22)20-5-7-23-8-6-20)14-10-18-21(12(3)4)16(14)19-15/h9-12H,5-8H2,1-4H3
InChIKey
QPEIKQLIDSCBJE-UHFFFAOYSA-N
Compound name
[1,6-di(propan-2-yl)pyrazolo[3,4-b]pyridin-4-yl]-thiomorpholin-4-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

332.16708 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.17436 179.0
[M+Na]+ 355.15630 186.3
[M-H]- 331.15980 181.4
[M+NH4]+ 350.20090 191.0
[M+K]+ 371.13024 181.8
[M+H-H2O]+ 315.16434 170.2
[M+HCOO]- 377.16528 187.4
[M+CH3COO]- 391.18093 188.0
[M+Na-2H]- 353.14175 175.7
[M]+ 332.16653 180.6
[M]- 332.16763 180.6
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