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]+ 275.11388 160.0
[M+Na]+ 297.09582 166.5
[M-H]- 273.09932 163.7
[M+NH4]+ 292.14042 173.5
[M+K]+ 313.06976 158.6
[M+H-H2O]+ 257.10386 156.1
[M+HCOO]- 319.10480 182.9
[M+CH3COO]- 333.12045 192.4
[M+Na-2H]- 295.08127 164.9
[M]+ 274.10605 157.6
[M]- 274.10715 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.