CID 3061961

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

Structural Information

Molecular Formula
C13H14N4O3
SMILES
CC1=CC=C(C=C1)CNC(=O)C2=NNC(=C2[N+](=O)[O-])C
InChI
InChI=1S/C13H14N4O3/c1-8-3-5-10(6-4-8)7-14-13(18)11-12(17(19)20)9(2)15-16-11/h3-6H,7H2,1-2H3,(H,14,18)(H,15,16)
InChIKey
SJYLXSDQUIDCAC-UHFFFAOYSA-N
Compound name
5-methyl-N-[(4-methylphenyl)methyl]-4-nitro-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.1066 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.113876 160.0
[M+Na]+ 297.095818 166.5
[M-H]- 273.099324 163.7
[M+NH4]+ 292.140423 173.5
[M+K]+ 313.069758 158.6
[M+H-H2O]+ 257.103860 156.1
[M+HCOO]- 319.104801 182.9
[M+CH3COO]- 333.120451 192.4
[M+Na-2H]- 295.081266 164.9
[M]+ 274.10605142 157.6
[M]- 274.10714858 157.6
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.