CID 15958199

Schembl14015036

Structural Information

Molecular Formula
C25H17N3O4
SMILES
C1=CC=C(C=C1)C2=C(C(=O)N3C(=N2)C=C(N3)C(=O)O)C4=CC=C(C=C4)OC5=CC=CC=C5
InChI
InChI=1S/C25H17N3O4/c29-24-22(16-11-13-19(14-12-16)32-18-9-5-2-6-10-18)23(17-7-3-1-4-8-17)26-21-15-20(25(30)31)27-28(21)24/h1-15,27H,(H,30,31)
InChIKey
VLZBIPGMLZRHLP-UHFFFAOYSA-N
Compound name
7-oxo-6-(4-phenoxyphenyl)-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

423.12192 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.12920 199.8
[M+Na]+ 446.11114 208.9
[M-H]- 422.11464 208.3
[M+NH4]+ 441.15574 205.9
[M+K]+ 462.08508 200.9
[M+H-H2O]+ 406.11918 187.7
[M+HCOO]- 468.12012 217.2
[M+CH3COO]- 482.13577 208.4
[M+Na-2H]- 444.09659 202.2
[M]+ 423.12137 201.2
[M]- 423.12247 201.2
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