CID 28819650

4-[4-(ethoxycarbonyl)-5-(trifluoromethyl)-1h-pyrazol-1-yl]benzoic acid

Structural Information

Molecular Formula
C14H11F3N2O4
SMILES
CCOC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)C(=O)O)C(F)(F)F
InChI
InChI=1S/C14H11F3N2O4/c1-2-23-13(22)10-7-18-19(11(10)14(15,16)17)9-5-3-8(4-6-9)12(20)21/h3-7H,2H2,1H3,(H,20,21)
InChIKey
AGGCCHPHJBMNRL-UHFFFAOYSA-N
Compound name
4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

328.06708 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.07436 168.2
[M+Na]+ 351.05630 177.1
[M-H]- 327.05980 168.0
[M+NH4]+ 346.10090 180.5
[M+K]+ 367.03024 173.7
[M+H-H2O]+ 311.06434 158.0
[M+HCOO]- 373.06528 183.6
[M+CH3COO]- 387.08093 203.7
[M+Na-2H]- 349.04175 168.3
[M]+ 328.06653 167.4
[M]- 328.06763 167.4
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