CID 16777534

1-[2-chloro-5-(trifluoromethyl)phenyl]-1h,4h,5h,6h-cyclopenta[c]pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C14H10ClF3N2O2
SMILES
C1CC2=C(C1)N(N=C2C(=O)O)C3=C(C=CC(=C3)C(F)(F)F)Cl
InChI
InChI=1S/C14H10ClF3N2O2/c15-9-5-4-7(14(16,17)18)6-11(9)20-10-3-1-2-8(10)12(19-20)13(21)22/h4-6H,1-3H2,(H,21,22)
InChIKey
BOJUOGNLBNUJAD-UHFFFAOYSA-N
Compound name
1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.0383 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.04558 169.7
[M+Na]+ 353.02752 180.7
[M-H]- 329.03102 170.7
[M+NH4]+ 348.07212 186.0
[M+K]+ 369.00146 174.3
[M+H-H2O]+ 313.03556 161.0
[M+HCOO]- 375.03650 180.0
[M+CH3COO]- 389.05215 203.1
[M+Na-2H]- 351.01297 168.7
[M]+ 330.03775 168.5
[M]- 330.03885 168.5
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.