CID 15957907

Schembl14014356

Structural Information

Molecular Formula
C21H16ClN3O4
SMILES
COC1=C(C=C(C=C1)C2=CC(=NC3=CC(=NN23)C(=O)O)C4=CC(=CC=C4)OC)Cl
InChI
InChI=1S/C21H16ClN3O4/c1-28-14-5-3-4-12(8-14)16-10-18(13-6-7-19(29-2)15(22)9-13)25-20(23-16)11-17(24-25)21(26)27/h3-11H,1-2H3,(H,26,27)
InChIKey
RJACAJROWVFECG-UHFFFAOYSA-N
Compound name
7-(3-chloro-4-methoxyphenyl)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

409.08295 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.09023 194.1
[M+Na]+ 432.07217 205.8
[M-H]- 408.07567 201.1
[M+NH4]+ 427.11677 203.6
[M+K]+ 448.04611 199.1
[M+H-H2O]+ 392.08021 183.6
[M+HCOO]- 454.08115 208.7
[M+CH3COO]- 468.09680 204.3
[M+Na-2H]- 430.05762 195.6
[M]+ 409.08240 202.3
[M]- 409.08350 202.3
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