CID 7131609

875156-74-4

Structural Information

Molecular Formula
C14H11F3N2O3
SMILES
CC1=C(C(=NN1C2=CC=CC(=C2)C(F)(F)F)C)C(=O)C(=O)O
InChI
InChI=1S/C14H11F3N2O3/c1-7-11(12(20)13(21)22)8(2)19(18-7)10-5-3-4-9(6-10)14(15,16)17/h3-6H,1-2H3,(H,21,22)
InChIKey
DIZUBEDMZQHUFF-UHFFFAOYSA-N
Compound name
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.07217 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.07945 164.8
[M+Na]+ 335.06139 174.9
[M-H]- 311.06489 165.0
[M+NH4]+ 330.10599 178.1
[M+K]+ 351.03533 170.7
[M+H-H2O]+ 295.06943 155.2
[M+HCOO]- 357.07037 180.0
[M+CH3COO]- 371.08602 203.5
[M+Na-2H]- 333.04684 164.1
[M]+ 312.07162 163.1
[M]- 312.07272 163.1
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

No patent data available for this compound.