CID 2780269

112055-34-2

Structural Information

Molecular Formula
C13H11F3N2O2
SMILES
CCOC(=O)C1=C(N(N=C1)C2=CC=CC=C2)C(F)(F)F
InChI
InChI=1S/C13H11F3N2O2/c1-2-20-12(19)10-8-17-18(11(10)13(14,15)16)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKey
ZJGRCTISRZQYRY-UHFFFAOYSA-N
Compound name
ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

284.07727 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.08455 159.5
[M+Na]+ 307.06649 168.9
[M-H]- 283.06999 160.3
[M+NH4]+ 302.11109 174.4
[M+K]+ 323.04043 165.2
[M+H-H2O]+ 267.07453 148.9
[M+HCOO]- 329.07547 177.2
[M+CH3COO]- 343.09112 197.8
[M+Na-2H]- 305.05194 162.0
[M]+ 284.07672 158.3
[M]- 284.07782 158.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe