CID 210675

3-cyclopentapyrazoleacetic acid, 1,4,5,6-tetrahydro-1-(p-methoxyphenyl)-

Structural Information

Molecular Formula
C15H16N2O3
SMILES
COC1=CC=C(C=C1)N2C3=C(CCC3)C(=N2)CC(=O)O
InChI
InChI=1S/C15H16N2O3/c1-20-11-7-5-10(6-8-11)17-14-4-2-3-12(14)13(16-17)9-15(18)19/h5-8H,2-4,9H2,1H3,(H,18,19)
InChIKey
GQJLGOVAANZMKC-UHFFFAOYSA-N
Compound name
2-[1-(4-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.1161 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.123376 161.9
[M+Na]+ 295.105318 170.1
[M-H]- 271.108824 166.3
[M+NH4]+ 290.149923 179.4
[M+K]+ 311.079258 166.6
[M+H-H2O]+ 255.113360 154.5
[M+HCOO]- 317.114301 181.6
[M+CH3COO]- 331.129951 195.5
[M+Na-2H]- 293.090766 162.4
[M]+ 272.11555142 163.7
[M]- 272.11664858 163.7
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

No patent data available for this compound.