CID 1542100

612523-79-2

Structural Information

Molecular Formula
C18H21ClN6O
SMILES
C1COCCN1CCNC2=C3C=NN(C3=NC=N2)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C18H21ClN6O/c19-15-3-1-14(2-4-15)12-25-18-16(11-23-25)17(21-13-22-18)20-5-6-24-7-9-26-10-8-24/h1-4,11,13H,5-10,12H2,(H,20,21,22)
InChIKey
QHHVWYVPRYQOIB-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methyl]-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

372.14655 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.15383 187.3
[M+Na]+ 395.13577 195.0
[M-H]- 371.13927 190.9
[M+NH4]+ 390.18037 193.8
[M+K]+ 411.10971 188.3
[M+H-H2O]+ 355.14381 173.9
[M+HCOO]- 417.14475 197.6
[M+CH3COO]- 431.16040 195.2
[M+Na-2H]- 393.12122 191.2
[M]+ 372.14600 188.5
[M]- 372.14710 188.5
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

No patent data available for this compound.