CID 15955026

Schembl6279977

Structural Information

Molecular Formula
C20H15ClN6
SMILES
CC1=CC(=C(C=C1)N2C3=NC=NC(=C3C=N2)NC4=CC(=C(C=C4)C#N)Cl)C
InChI
InChI=1S/C20H15ClN6/c1-12-3-6-18(13(2)7-12)27-20-16(10-25-27)19(23-11-24-20)26-15-5-4-14(9-22)17(21)8-15/h3-8,10-11H,1-2H3,(H,23,24,26)
InChIKey
MEEKRXZXRHGUGU-UHFFFAOYSA-N
Compound name
2-chloro-4-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

374.10468 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.11196 191.5
[M+Na]+ 397.09390 205.1
[M-H]- 373.09740 194.3
[M+NH4]+ 392.13850 199.7
[M+K]+ 413.06784 194.0
[M+H-H2O]+ 357.10194 172.8
[M+HCOO]- 419.10288 203.5
[M+CH3COO]- 433.11853 199.3
[M+Na-2H]- 395.07935 193.7
[M]+ 374.10413 189.9
[M]- 374.10523 189.9
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