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

26
Patents

228.08987 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.097146 151.1
[M+Na]+ 251.079088 160.8
[M-H]- 227.082594 156.8
[M+NH4]+ 246.123693 163.7
[M+K]+ 267.053028 155.9
[M+H-H2O]+ 211.087130 144.1
[M+HCOO]- 273.088071 171.0
[M+CH3COO]- 287.103721 162.7
[M+Na-2H]- 249.064536 155.6
[M]+ 228.08932142 151.4
[M]- 228.09041858 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