CID 61551203

1-(3-fluorophenyl)-5-(trifluoromethyl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C11H6F4N2O2
SMILES
C1=CC(=CC(=C1)F)N2C(=C(C=N2)C(=O)O)C(F)(F)F
InChI
InChI=1S/C11H6F4N2O2/c12-6-2-1-3-7(4-6)17-9(11(13,14)15)8(5-16-17)10(18)19/h1-5H,(H,18,19)
InChIKey
DQFNNZACWHABEG-UHFFFAOYSA-N
Compound name
1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

274.03653 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.043806 152.6
[M+Na]+ 297.025748 163.3
[M-H]- 273.029254 151.4
[M+NH4]+ 292.070353 167.4
[M+K]+ 312.999688 158.8
[M+H-H2O]+ 257.033790 142.1
[M+HCOO]- 319.034731 168.4
[M+CH3COO]- 333.050381 194.0
[M+Na-2H]- 295.011196 154.5
[M]+ 274.03598142 148.2
[M]- 274.03707858 148.2
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

patents stripe