CID 25247724

3-chloro-5-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid

Structural Information

Molecular Formula
C13H8ClN3O2
SMILES
C1=CC=C(C=C1)C2=NC3=C(C=NN3C(=C2)C(=O)O)Cl
InChI
InChI=1S/C13H8ClN3O2/c14-9-7-15-17-11(13(18)19)6-10(16-12(9)17)8-4-2-1-3-5-8/h1-7H,(H,18,19)
InChIKey
IKAHBXDHMVWFSH-UHFFFAOYSA-N
Compound name
3-chloro-5-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.03052 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.037796 156.6
[M+Na]+ 296.019738 168.8
[M-H]- 272.023244 160.1
[M+NH4]+ 291.064343 171.9
[M+K]+ 311.993678 162.5
[M+H-H2O]+ 256.027780 148.2
[M+HCOO]- 318.028721 172.6
[M+CH3COO]- 332.044371 169.0
[M+Na-2H]- 294.005186 162.2
[M]+ 273.02997142 160.7
[M]- 273.03106858 160.7
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

No patent data available for this compound.