CID 46942026

1277167-99-3

Structural Information

Molecular Formula
C11H7F3N2O3
SMILES
C1=CC(=CC=C1C2=NNC(=C2)C(=O)O)OC(F)(F)F
InChI
InChI=1S/C11H7F3N2O3/c12-11(13,14)19-7-3-1-6(2-4-7)8-5-9(10(17)18)16-15-8/h1-5H,(H,15,16)(H,17,18)
InChIKey
JTKTXXOKTAOEOU-UHFFFAOYSA-N
Compound name
3-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

272.04086 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.04814 153.3
[M+Na]+ 295.03008 162.4
[M-H]- 271.03358 151.7
[M+NH4]+ 290.07468 167.1
[M+K]+ 311.00402 158.1
[M+H-H2O]+ 255.03812 143.5
[M+HCOO]- 317.03906 168.9
[M+CH3COO]- 331.05471 189.6
[M+Na-2H]- 293.01553 156.2
[M]+ 272.04031 149.2
[M]- 272.04141 149.2
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