CID 16776855

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

Structural Information

Molecular Formula
C15H10F6N2O2
SMILES
C1CC2=C(C1)N(N=C2C(=O)O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C15H10F6N2O2/c16-14(17,18)7-4-8(15(19,20)21)6-9(5-7)23-11-3-1-2-10(11)12(22-23)13(24)25/h4-6H,1-3H2,(H,24,25)
InChIKey
GRJMSGVAHFGMNY-UHFFFAOYSA-N
Compound name
1-[3,5-bis(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

364.06464 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.07192 176.1
[M+Na]+ 387.05386 186.5
[M-H]- 363.05736 173.6
[M+NH4]+ 382.09846 190.1
[M+K]+ 403.02780 180.9
[M+H-H2O]+ 347.06190 165.2
[M+HCOO]- 409.06284 185.9
[M+CH3COO]- 423.07849 210.6
[M+Na-2H]- 385.03931 174.7
[M]+ 364.06409 169.0
[M]- 364.06519 169.0
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.