CID 5057010

618070-62-5

Structural Information

Molecular Formula
C11H6F4N2O2
SMILES
C1=CC(=CC=C1N2C(=C(C=N2)C(=O)O)C(F)(F)F)F
InChI
InChI=1S/C11H6F4N2O2/c12-6-1-3-7(4-2-6)17-9(11(13,14)15)8(5-16-17)10(18)19/h1-5H,(H,18,19)
InChIKey
SXVYAOLQOXWZLQ-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

274.03653 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.04381 152.6
[M+Na]+ 297.02575 163.3
[M-H]- 273.02925 151.4
[M+NH4]+ 292.07035 167.4
[M+K]+ 312.99969 158.8
[M+H-H2O]+ 257.03379 142.1
[M+HCOO]- 319.03473 168.4
[M+CH3COO]- 333.05038 194.0
[M+Na-2H]- 295.01120 154.5
[M]+ 274.03598 148.2
[M]- 274.03708 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