CID 15955034

Schembl6268682

Structural Information

Molecular Formula
C20H19N7O3S
SMILES
CC1=CC(=C(C=C1)N2C3=NC=NC(=C3C=N2)NC(=O)NC4=CC=C(C=C4)S(=O)(=O)N)C
InChI
InChI=1S/C20H19N7O3S/c1-12-3-8-17(13(2)9-12)27-19-16(10-24-27)18(22-11-23-19)26-20(28)25-14-4-6-15(7-5-14)31(21,29)30/h3-11H,1-2H3,(H2,21,29,30)(H2,22,23,25,26,28)
InChIKey
FRAUTVZNKXUOCH-UHFFFAOYSA-N
Compound name
1-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3-(4-sulfamoylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

437.127 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.13428 202.2
[M+Na]+ 460.11622 212.1
[M-H]- 436.11972 209.3
[M+NH4]+ 455.16082 208.6
[M+K]+ 476.09016 205.1
[M+H-H2O]+ 420.12426 192.4
[M+HCOO]- 482.12520 218.4
[M+CH3COO]- 496.14085 210.8
[M+Na-2H]- 458.10167 207.1
[M]+ 437.12645 205.9
[M]- 437.12755 205.9
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