CID 3011872

1-(6-anilino-4-oxo-1-phenyl-pyrazolo[3,4-d]pyrimidin-5-yl)-3-phenyl-thiourea

Structural Information

Molecular Formula
C24H19N7OS
SMILES
C1=CC=C(C=C1)NC2=NC3=C(C=NN3C4=CC=CC=C4)C(=O)N2NC(=S)NC5=CC=CC=C5
InChI
InChI=1S/C24H19N7OS/c32-22-20-16-25-30(19-14-8-3-9-15-19)21(20)28-23(26-17-10-4-1-5-11-17)31(22)29-24(33)27-18-12-6-2-7-13-18/h1-16H,(H,26,28)(H2,27,29,33)
InChIKey
FARCTARRBIYBEP-UHFFFAOYSA-N
Compound name
1-(6-anilino-4-oxo-1-phenylpyrazolo[3,4-d]pyrimidin-5-yl)-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.13718 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.14446 201.5
[M+Na]+ 476.12640 210.5
[M-H]- 452.12990 211.1
[M+NH4]+ 471.17100 206.9
[M+K]+ 492.10034 200.8
[M+H-H2O]+ 436.13444 189.9
[M+HCOO]- 498.13538 219.4
[M+CH3COO]- 512.15103 209.7
[M+Na-2H]- 474.11185 207.6
[M]+ 453.13663 203.1
[M]- 453.13773 203.1
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.