CID 15955001

852314-13-7

Structural Information

Molecular Formula
C18H13Cl2N5O
SMILES
COC1=C(C=C(C=C1)Cl)NC2=C3C=NN(C3=NC=N2)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C18H13Cl2N5O/c1-26-16-6-5-12(20)8-15(16)24-17-14-9-23-25(18(14)22-10-21-17)13-4-2-3-11(19)7-13/h2-10H,1H3,(H,21,22,24)
InChIKey
YALOPZYCAFTNIH-UHFFFAOYSA-N
Compound name
N-(5-chloro-2-methoxyphenyl)-1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

385.0497 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.05698 186.5
[M+Na]+ 408.03892 199.1
[M-H]- 384.04242 192.0
[M+NH4]+ 403.08352 196.5
[M+K]+ 424.01286 190.5
[M+H-H2O]+ 368.04696 174.7
[M+HCOO]- 430.04790 198.1
[M+CH3COO]- 444.06355 196.5
[M+Na-2H]- 406.02437 191.1
[M]+ 385.04915 193.0
[M]- 385.05025 193.0
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