CID 346535

3030-95-3

Structural Information

Molecular Formula

C₉H₁₁N₃O

SMILES

CC1=CC=C(C=C1)C=NNC(=O)N

InChI

InChI=1S/C9H11N3O/c1-7-2-4-8(5-3-7)6-11-12-9(10)13/h2-6H,1H3,(H3,10,12,13)

InChIKey

UIHYVCKNLUAASL-UHFFFAOYSA-N

Compound name

[(4-methylphenyl)methylideneamino]urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 177.09021 Da
Monoisotopic Mass: 1.6
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]+	178.09749	137.1
[M+Na]+	200.07943	143.8
[M-H]-	176.08293	141.9
[M+NH4]+	195.12403	156.8
[M+K]+	216.05337	142.1
[M+H-H2O]+	160.08747	130.3
[M+HCOO]-	222.08841	165.3
[M+CH3COO]-	236.10406	189.0
[M+Na-2H]-	198.06488	143.6
[M]+	177.08966	135.2
[M]-	177.09076	135.2

Literature stripe

literature stripe

Patent stripe

patents stripe