CID 15955019

Schembl6266576

Structural Information

Molecular Formula
C20H18N6O
SMILES
CC1=CC(=C(C=C1)N2C3=NC=NC(=C3C=N2)NC4=CC=C(C=C4)C(=O)N)C
InChI
InChI=1S/C20H18N6O/c1-12-3-8-17(13(2)9-12)26-20-16(10-24-26)19(22-11-23-20)25-15-6-4-14(5-7-15)18(21)27/h3-11H,1-2H3,(H2,21,27)(H,22,23,25)
InChIKey
LHDXCJGLRGCUAP-UHFFFAOYSA-N
Compound name
4-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

358.1542 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.16148 186.4
[M+Na]+ 381.14342 196.6
[M-H]- 357.14692 193.1
[M+NH4]+ 376.18802 195.7
[M+K]+ 397.11736 189.1
[M+H-H2O]+ 341.15146 174.9
[M+HCOO]- 403.15240 207.3
[M+CH3COO]- 417.16805 196.3
[M+Na-2H]- 379.12887 190.6
[M]+ 358.15365 187.8
[M]- 358.15475 187.8
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

No patent data available for this compound.