CID 3359712

1-(4-nitrobenzoyl)semicarbazide

Structural Information

Molecular Formula

C₈H₈N₄O₄

SMILES

C1=CC(=CC=C1C(=O)NNC(=O)N)[N+](=O)[O-]

InChI

InChI=1S/C8H8N4O4/c9-8(14)11-10-7(13)5-1-3-6(4-2-5)12(15)16/h1-4H,(H,10,13)(H3,9,11,14)

InChIKey

PKZCWOZBUIFLBT-UHFFFAOYSA-N

Compound name

[(4-nitrobenzoyl)amino]urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 224.05455 Da
Monoisotopic Mass: -0.7
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]+	225.06183	141.4
[M+Na]+	247.04377	146.1
[M-H]-	223.04727	144.7
[M+NH4]+	242.08837	157.1
[M+K]+	263.01771	141.2
[M+H-H2O]+	207.05181	138.8
[M+HCOO]-	269.05275	168.6
[M+CH3COO]-	283.06840	186.5
[M+Na-2H]-	245.02922	148.2
[M]+	224.05400	136.6
[M]-	224.05510	136.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe