CID 130299070

5-(1-phenylcyclopropyl)-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C13H12N2O2
SMILES
C1CC1(C2=CC=CC=C2)C3=CC(=NN3)C(=O)O
InChI
InChI=1S/C13H12N2O2/c16-12(17)10-8-11(15-14-10)13(6-7-13)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,15)(H,16,17)
InChIKey
BHWNQTOXOZLYPN-UHFFFAOYSA-N
Compound name
5-(1-phenylcyclopropyl)-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

228.08987 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.09715 151.1
[M+Na]+ 251.07909 160.8
[M-H]- 227.08259 156.8
[M+NH4]+ 246.12369 163.7
[M+K]+ 267.05303 155.9
[M+H-H2O]+ 211.08713 144.1
[M+HCOO]- 273.08807 171.0
[M+CH3COO]- 287.10372 162.7
[M+Na-2H]- 249.06454 155.6
[M]+ 228.08932 151.4
[M]- 228.09042 151.4
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