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 163.1
[M+Na]+ 313.09072 174.1
[M+NH4]+ 308.13532 168.1
[M+K]+ 329.06466 174.3
[M-H]- 289.09422 165.4
[M+Na-2H]- 311.07617 168.1
[M]+ 290.10095 164.7
[M]- 290.10205 164.7
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.