CID 3070846

1h-pyrazole-4-carboxamide, n-((4-methoxyphenyl)methyl)-5-methyl-4-nitro-

Structural Information

Molecular Formula
C13H14N4O4
SMILES
CC1=C(C(=NN1)C(=O)NCC2=CC=C(C=C2)OC)[N+](=O)[O-]
InChI
InChI=1S/C13H14N4O4/c1-8-12(17(19)20)11(16-15-8)13(18)14-7-9-3-5-10(21-2)6-4-9/h3-6H,7H2,1-2H3,(H,14,18)(H,15,16)
InChIKey
OWNPMRYCHIOYAE-UHFFFAOYSA-N
Compound name
N-[(4-methoxyphenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.1015 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.108776 162.6
[M+Na]+ 313.090718 168.8
[M-H]- 289.094224 166.2
[M+NH4]+ 308.135323 175.3
[M+K]+ 329.064658 161.6
[M+H-H2O]+ 273.098760 158.5
[M+HCOO]- 335.099701 185.6
[M+CH3COO]- 349.115351 194.6
[M+Na-2H]- 311.076166 167.8
[M]+ 290.10095142 161.5
[M]- 290.10204858 161.5
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.