CID 3070845

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

Structural Information

Molecular Formula
C13H14N4O3
SMILES
CC1=C(C(=NN1)C(=O)NC(C)C2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H14N4O3/c1-8(10-6-4-3-5-7-10)14-13(18)11-12(17(19)20)9(2)15-16-11/h3-8H,1-2H3,(H,14,18)(H,15,16)
InChIKey
JVKUZSVNLRSONE-UHFFFAOYSA-N
Compound name
5-methyl-4-nitro-N-(1-phenylethyl)-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.1066 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.11388 159.5
[M+Na]+ 297.09582 164.8
[M-H]- 273.09932 162.9
[M+NH4]+ 292.14042 172.6
[M+K]+ 313.06976 157.5
[M+H-H2O]+ 257.10386 155.5
[M+HCOO]- 319.10480 181.5
[M+CH3COO]- 333.12045 192.0
[M+Na-2H]- 295.08127 164.0
[M]+ 274.10605 156.1
[M]- 274.10715 156.1
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.