CID 3400496

(3-nitrophenyl)urea

Structural Information

Molecular Formula

C₇H₇N₃O₃

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])NC(=O)N

InChI

InChI=1S/C7H7N3O3/c8-7(11)9-5-2-1-3-6(4-5)10(12)13/h1-4H,(H3,8,9,11)

InChIKey

UUIRARUHMZIJCV-UHFFFAOYSA-N

Compound name

(3-nitrophenyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 80
Patents: 181.04874 Da
Monoisotopic Mass: 0.9
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]+	182.05602	133.8
[M+Na]+	204.03796	144.5
[M+NH4]+	199.08256	140.9
[M+K]+	220.01190	142.9
[M-H]-	180.04146	137.0
[M+Na-2H]-	202.02341	139.6
[M]+	181.04819	135.7
[M]-	181.04929	135.7

Literature stripe

literature stripe

Patent stripe

patents stripe