CID 53472153

Pf-4800567

Structural Information

Molecular Formula
C17H18ClN5O2
SMILES
C1COCCC1N2C3=NC=NC(=C3C(=N2)COC4=CC(=CC=C4)Cl)N
InChI
InChI=1S/C17H18ClN5O2/c18-11-2-1-3-13(8-11)25-9-14-15-16(19)20-10-21-17(15)23(22-14)12-4-6-24-7-5-12/h1-3,8,10,12H,4-7,9H2,(H2,19,20,21)
InChIKey
AUMDBEHGJRZSOO-UHFFFAOYSA-N
Compound name
3-[(3-chlorophenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

33
Patents

359.1149 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.12218 182.5
[M+Na]+ 382.10412 198.2
[M+NH4]+ 377.14872 189.6
[M+K]+ 398.07806 192.4
[M-H]- 358.10762 188.5
[M+Na-2H]- 380.08957 190.1
[M]+ 359.11435 186.7
[M]- 359.11545 186.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe