CID 2737163

112055-36-4

Structural Information

Molecular Formula
C13H10ClF3N2O2
SMILES
CCOC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)Cl)C(F)(F)F
InChI
InChI=1S/C13H10ClF3N2O2/c1-2-21-12(20)10-7-18-19(11(10)13(15,16)17)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3
InChIKey
AXOBLWLBBFCXOG-UHFFFAOYSA-N
Compound name
ethyl 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

318.0383 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.04558 164.5
[M+Na]+ 341.02752 175.5
[M-H]- 317.03102 165.5
[M+NH4]+ 336.07212 179.2
[M+K]+ 357.00146 170.1
[M+H-H2O]+ 301.03556 154.5
[M+HCOO]- 363.03650 177.6
[M+CH3COO]- 377.05215 202.6
[M+Na-2H]- 339.01297 165.9
[M]+ 318.03775 165.8
[M]- 318.03885 165.8
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