CID 15957898

Schembl14014342

Structural Information

Molecular Formula
C26H18ClN3O3
SMILES
C1=CC=C(C=C1)COC2=CC=CC=C2C3=NC4=CC(=NN4C(=C3)C5=CC=C(C=C5)Cl)C(=O)O
InChI
InChI=1S/C26H18ClN3O3/c27-19-12-10-18(11-13-19)23-14-21(28-25-15-22(26(31)32)29-30(23)25)20-8-4-5-9-24(20)33-16-17-6-2-1-3-7-17/h1-15H,16H2,(H,31,32)
InChIKey
GDEOCAFHMOZZQA-UHFFFAOYSA-N
Compound name
7-(4-chlorophenyl)-5-(2-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

455.10367 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.11095 208.1
[M+Na]+ 478.09289 217.9
[M-H]- 454.09639 217.1
[M+NH4]+ 473.13749 214.6
[M+K]+ 494.06683 209.1
[M+H-H2O]+ 438.10093 195.5
[M+HCOO]- 500.10187 221.6
[M+CH3COO]- 514.11752 216.5
[M+Na-2H]- 476.07834 209.6
[M]+ 455.10312 213.2
[M]- 455.10422 213.2
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