CID 3011871

N-(6-anilino-4-oxo-1-phenyl-pyrazolo[3,4-d]pyrimidin-5-yl)thiophene-2-carboxamide

Structural Information

Molecular Formula
C22H16N6O2S
SMILES
C1=CC=C(C=C1)NC2=NC3=C(C=NN3C4=CC=CC=C4)C(=O)N2NC(=O)C5=CC=CS5
InChI
InChI=1S/C22H16N6O2S/c29-20(18-12-7-13-31-18)26-28-21(30)17-14-23-27(16-10-5-2-6-11-16)19(17)25-22(28)24-15-8-3-1-4-9-15/h1-14H,(H,24,25)(H,26,29)
InChIKey
VLNHHYLLZJJPDI-UHFFFAOYSA-N
Compound name
N-(6-anilino-4-oxo-1-phenylpyrazolo[3,4-d]pyrimidin-5-yl)thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.10553 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.11281 195.5
[M+Na]+ 451.09475 205.9
[M-H]- 427.09825 206.4
[M+NH4]+ 446.13935 204.2
[M+K]+ 467.06869 198.3
[M+H-H2O]+ 411.10279 185.5
[M+HCOO]- 473.10373 214.4
[M+CH3COO]- 487.11938 205.4
[M+Na-2H]- 449.08020 198.1
[M]+ 428.10498 199.8
[M]- 428.10608 199.8
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.