CID 15957967

Schembl14014512

Structural Information

Molecular Formula
C19H12ClN3O2
SMILES
C1=CC=C(C=C1)C2=CN3C(=CC(=N3)C(=O)O)N=C2C4=CC=C(C=C4)Cl
InChI
InChI=1S/C19H12ClN3O2/c20-14-8-6-13(7-9-14)18-15(12-4-2-1-3-5-12)11-23-17(21-18)10-16(22-23)19(24)25/h1-11H,(H,24,25)
InChIKey
MDAKAQUADKLJIK-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-6-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

349.0618 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.06908 179.2
[M+Na]+ 372.05102 190.7
[M-H]- 348.05452 185.6
[M+NH4]+ 367.09562 190.8
[M+K]+ 388.02496 182.6
[M+H-H2O]+ 332.05906 168.9
[M+HCOO]- 394.06000 194.2
[M+CH3COO]- 408.07565 190.0
[M+Na-2H]- 370.03647 182.9
[M]+ 349.06125 183.2
[M]- 349.06235 183.2
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