CID 3322643

6833-82-5

Structural Information

Molecular Formula
C6H5F3N2O2
SMILES
COC(=O)C1=NNC(=C1)C(F)(F)F
InChI
InChI=1S/C6H5F3N2O2/c1-13-5(12)3-2-4(11-10-3)6(7,8)9/h2H,1H3,(H,10,11)
InChIKey
UCKDGWZKTSPBOO-UHFFFAOYSA-N
Compound name
methyl 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

88
Patents

194.03032 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.037596 134.0
[M+Na]+ 217.019538 143.6
[M-H]- 193.023044 130.3
[M+NH4]+ 212.064143 151.9
[M+K]+ 232.993478 141.7
[M+H-H2O]+ 177.027580 125.4
[M+HCOO]- 239.028521 151.0
[M+CH3COO]- 253.044171 177.5
[M+Na-2H]- 215.004986 138.0
[M]+ 194.02977142 130.3
[M]- 194.03086858 130.3
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