CID 2737215

175137-35-6

Structural Information

Molecular Formula
C13H10F3N3O4
SMILES
CCOC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C13H10F3N3O4/c1-2-23-12(20)10-7-17-18(11(10)13(14,15)16)8-3-5-9(6-4-8)19(21)22/h3-7H,2H2,1H3
InChIKey
QNUASRIZVSLLGS-UHFFFAOYSA-N
Compound name
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

329.06235 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.06963 166.5
[M+Na]+ 352.05157 174.8
[M-H]- 328.05507 167.8
[M+NH4]+ 347.09617 178.7
[M+K]+ 368.02551 167.6
[M+H-H2O]+ 312.05961 160.5
[M+HCOO]- 374.06055 185.3
[M+CH3COO]- 388.07620 200.1
[M+Na-2H]- 350.03702 171.2
[M]+ 329.06180 164.1
[M]- 329.06290 164.1
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