CID 16772554

1-(4-ethylphenyl)-1h,4h,5h,6h-cyclopenta[c]pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C15H16N2O2
SMILES
CCC1=CC=C(C=C1)N2C3=C(CCC3)C(=N2)C(=O)O
InChI
InChI=1S/C15H16N2O2/c1-2-10-6-8-11(9-7-10)17-13-5-3-4-12(13)14(16-17)15(18)19/h6-9H,2-5H2,1H3,(H,18,19)
InChIKey
KLAZVKFCHQJCHS-UHFFFAOYSA-N
Compound name
1-(4-ethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.1212 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.128476 159.3
[M+Na]+ 279.110418 167.7
[M-H]- 255.113924 163.7
[M+NH4]+ 274.155023 177.5
[M+K]+ 295.084358 163.6
[M+H-H2O]+ 239.118460 152.0
[M+HCOO]- 301.119401 178.8
[M+CH3COO]- 315.135051 171.2
[M+Na-2H]- 277.095866 159.6
[M]+ 256.12065142 159.6
[M]- 256.12174858 159.6
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.