CID 149797

80030-79-1

Structural Information

Molecular Formula

C₁₂H₁₂N₄O₃

SMILES

CC1=C(C(=NN1)C(=O)NCC2=CC=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C12H12N4O3/c1-8-11(16(18)19)10(15-14-8)12(17)13-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,17)(H,14,15)

InChIKey

HPYOXONPVXSOEL-UHFFFAOYSA-N

Compound name

N-benzyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 260.09094 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	261.098216	155.1
[M+Na]+	283.080158	161.1
[M-H]-	259.083664	158.5
[M+NH4]+	278.124763	168.8
[M+K]+	299.054098	153.4
[M+H-H2O]+	243.088200	151.1
[M+HCOO]-	305.089141	178.3
[M+CH3COO]-	319.104791	188.3
[M+Na-2H]-	281.065606	161.2
[M]+	260.09039142	151.9
[M]-	260.09148858	151.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe