CID 57840640

Ethyl 4-chloro-5-(trifluoromethyl)-1h-pyrazole-3-carboxylate

Structural Information

Molecular Formula
C7H6ClF3N2O2
SMILES
CCOC(=O)C1=NNC(=C1Cl)C(F)(F)F
InChI
InChI=1S/C7H6ClF3N2O2/c1-2-15-6(14)4-3(8)5(13-12-4)7(9,10)11/h2H2,1H3,(H,12,13)
InChIKey
ZZAXJKKEFLFPKU-UHFFFAOYSA-N
Compound name
ethyl 4-chloro-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

242.00699 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.01427 142.8
[M+Na]+ 264.99621 153.6
[M-H]- 240.99971 139.2
[M+NH4]+ 260.04081 160.0
[M+K]+ 280.97015 149.5
[M+H-H2O]+ 225.00425 134.8
[M+HCOO]- 287.00519 154.9
[M+CH3COO]- 301.02084 185.5
[M+Na-2H]- 262.98166 145.3
[M]+ 242.00644 141.7
[M]- 242.00754 141.7
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