CID 653577

2-[3-(trifluoromethyl)-1h,4h,5h,6h-cyclopenta[c]pyrazol-1-yl]acetic acid

Structural Information

Molecular Formula
C9H9F3N2O2
SMILES
C1CC2=C(C1)N(N=C2C(F)(F)F)CC(=O)O
InChI
InChI=1S/C9H9F3N2O2/c10-9(11,12)8-5-2-1-3-6(5)14(13-8)4-7(15)16/h1-4H2,(H,15,16)
InChIKey
JJVIKYVCIPXTOK-UHFFFAOYSA-N
Compound name
2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

19
Patents

234.06161 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.06889 146.8
[M+Na]+ 257.05083 156.1
[M-H]- 233.05433 144.1
[M+NH4]+ 252.09543 166.0
[M+K]+ 273.02477 153.4
[M+H-H2O]+ 217.05887 138.7
[M+HCOO]- 279.05981 162.0
[M+CH3COO]- 293.07546 186.4
[M+Na-2H]- 255.03628 148.2
[M]+ 234.06106 143.1
[M]- 234.06216 143.1
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