CID 5823

Nitroguanil

Structural Information

Molecular Formula

C₈H₉N₅O₃

SMILES

C1=CC(=CC=C1NC(=O)N=C(N)N)[N+](=O)[O-]

InChI

InChI=1S/C8H9N5O3/c9-7(10)12-8(14)11-5-1-3-6(4-2-5)13(15)16/h1-4H,(H5,9,10,11,12,14)

InChIKey

WEHHYSRGQSXGGN-UHFFFAOYSA-N

Compound name

1-(diaminomethylidene)-3-(4-nitrophenyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 223.07054 Da
Monoisotopic Mass: 1.1
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]+	224.07782	144.6
[M+Na]+	246.05976	152.4
[M+NH4]+	241.10436	150.3
[M+K]+	262.03370	152.1
[M-H]-	222.06326	148.1
[M+Na-2H]-	244.04521	149.1
[M]+	223.06999	145.9
[M]-	223.07109	145.9

Literature stripe

literature stripe

Patent stripe

patents stripe