CID 3070847

1h-pyrazole-3-carboxamide, 5-methyl-4-nitro-n-(3-(trifluoromethyl)phenyl)-

Structural Information

Molecular Formula
C12H9F3N4O3
SMILES
CC1=C(C(=NN1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C12H9F3N4O3/c1-6-10(19(21)22)9(18-17-6)11(20)16-8-4-2-3-7(5-8)12(13,14)15/h2-5H,1H3,(H,16,20)(H,17,18)
InChIKey
BRNOMAVJQZGRNV-UHFFFAOYSA-N
Compound name
5-methyl-4-nitro-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.06268 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.06996 160.9
[M+Na]+ 337.05190 168.4
[M-H]- 313.05540 161.0
[M+NH4]+ 332.09650 172.8
[M+K]+ 353.02584 160.0
[M+H-H2O]+ 297.05994 155.2
[M+HCOO]- 359.06088 179.5
[M+CH3COO]- 373.07653 197.2
[M+Na-2H]- 335.03735 166.3
[M]+ 314.06213 154.3
[M]- 314.06323 154.3
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

No patent data available for this compound.