CID 22267908

5-cyclopropyl-1-phenyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C13H12N2O2
SMILES
C1CC1C2=C(C=NN2C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C13H12N2O2/c16-13(17)11-8-14-15(12(11)9-6-7-9)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,16,17)
InChIKey
GOFLYUKBUGVGJT-UHFFFAOYSA-N
Compound name
5-cyclopropyl-1-phenylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

36
Patents

228.08987 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.09715 151.3
[M+Na]+ 251.07909 161.4
[M-H]- 227.08259 158.2
[M+NH4]+ 246.12369 162.9
[M+K]+ 267.05303 156.3
[M+H-H2O]+ 211.08713 143.3
[M+HCOO]- 273.08807 172.9
[M+CH3COO]- 287.10372 163.4
[M+Na-2H]- 249.06454 154.4
[M]+ 228.08932 153.2
[M]- 228.09042 153.2
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