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]+ 291.10878 162.6
[M+Na]+ 313.09072 168.8
[M-H]- 289.09422 166.2
[M+NH4]+ 308.13532 175.3
[M+K]+ 329.06466 161.6
[M+H-H2O]+ 273.09876 158.5
[M+HCOO]- 335.09970 185.6
[M+CH3COO]- 349.11535 194.6
[M+Na-2H]- 311.07617 167.8
[M]+ 290.10095 161.5
[M]- 290.10205 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.