CID 15958223

Chembl568582

Structural Information

Molecular Formula
C23H19N3O4
SMILES
C=CCC1=C(N=C2C=C(NN2C1=O)C(=O)O)C3=CC=C(C=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C23H19N3O4/c1-2-6-18-21(24-20-13-19(23(28)29)25-26(20)22(18)27)16-9-11-17(12-10-16)30-14-15-7-4-3-5-8-15/h2-5,7-13,25H,1,6,14H2,(H,28,29)
InChIKey
WBLFBGFQCRFXIP-UHFFFAOYSA-N
Compound name
7-oxo-5-(4-phenylmethoxyphenyl)-6-prop-2-enyl-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

401.13754 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.14482 195.8
[M+Na]+ 424.12676 205.1
[M-H]- 400.13026 201.1
[M+NH4]+ 419.17136 203.6
[M+K]+ 440.10070 197.2
[M+H-H2O]+ 384.13480 185.0
[M+HCOO]- 446.13574 213.2
[M+CH3COO]- 460.15139 204.6
[M+Na-2H]- 422.11221 197.1
[M]+ 401.13699 198.8
[M]- 401.13809 198.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe