CID 16773898

70597-87-4

Structural Information

Molecular Formula
C14H13F3N2O2
SMILES
CC1=C(C(=NN1C2=CC=CC(=C2)C(F)(F)F)C)CC(=O)O
InChI
InChI=1S/C14H13F3N2O2/c1-8-12(7-13(20)21)9(2)19(18-8)11-5-3-4-10(6-11)14(15,16)17/h3-6H,7H2,1-2H3,(H,20,21)
InChIKey
STKWESNKIQBSSO-UHFFFAOYSA-N
Compound name
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

298.09293 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.10021 163.8
[M+Na]+ 321.08215 174.1
[M-H]- 297.08565 163.9
[M+NH4]+ 316.12675 178.0
[M+K]+ 337.05609 169.4
[M+H-H2O]+ 281.09019 154.0
[M+HCOO]- 343.09113 179.7
[M+CH3COO]- 357.10678 201.3
[M+Na-2H]- 319.06760 164.0
[M]+ 298.09238 162.1
[M]- 298.09348 162.1
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