CID 15955021

Schembl6265666

Structural Information

Molecular Formula
C20H17Cl2N5
SMILES
CC1=CC(=C(C=C1)N2C3=NC=NC(=C3C=N2)CNC4=CC(=C(C=C4)Cl)Cl)C
InChI
InChI=1S/C20H17Cl2N5/c1-12-3-6-19(13(2)7-12)27-20-15(9-26-27)18(24-11-25-20)10-23-14-4-5-16(21)17(22)8-14/h3-9,11,23H,10H2,1-2H3
InChIKey
DBSVDCXTFLQQOX-UHFFFAOYSA-N
Compound name
3,4-dichloro-N-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]methyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

397.0861 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.09338 194.3
[M+Na]+ 420.07532 207.2
[M-H]- 396.07882 199.7
[M+NH4]+ 415.11992 204.2
[M+K]+ 436.04926 197.4
[M+H-H2O]+ 380.08336 182.5
[M+HCOO]- 442.08430 205.0
[M+CH3COO]- 456.09995 203.9
[M+Na-2H]- 418.06077 196.9
[M]+ 397.08555 200.6
[M]- 397.08665 200.6
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