CID 3256374

Mls000103367

Structural Information

Molecular Formula
C16H18ClN5
SMILES
CCC(C)NC1=C2C=NN(C2=NC=N1)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H18ClN5/c1-3-11(2)21-15-14-8-20-22(16(14)19-10-18-15)9-12-4-6-13(17)7-5-12/h4-8,10-11H,3,9H2,1-2H3,(H,18,19,21)
InChIKey
BHIJZTRBCQZDRH-UHFFFAOYSA-N
Compound name
N-butan-2-yl-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

315.12506 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.13234 173.4
[M+Na]+ 338.11428 183.8
[M-H]- 314.11778 176.1
[M+NH4]+ 333.15888 186.1
[M+K]+ 354.08822 176.6
[M+H-H2O]+ 298.12232 162.9
[M+HCOO]- 360.12326 188.9
[M+CH3COO]- 374.13891 183.9
[M+Na-2H]- 336.09973 178.3
[M]+ 315.12451 178.0
[M]- 315.12561 178.0
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.