CID 181644

39938-79-9

Structural Information

Molecular Formula

C₉H₁₃N₃O

SMILES

CN(C)C(=O)NC1=CC=CC(=C1)N

InChI

InChI=1S/C9H13N3O/c1-12(2)9(13)11-8-5-3-4-7(10)6-8/h3-6H,10H2,1-2H3,(H,11,13)

InChIKey

MZCIMHCGCFGWJS-UHFFFAOYSA-N

Compound name

3-(3-aminophenyl)-1,1-dimethylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 179.10587 Da
Monoisotopic Mass: -0.1
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]+	180.11315	139.8
[M+Na]+	202.09509	149.4
[M+NH4]+	197.13969	147.5
[M+K]+	218.06903	144.6
[M-H]-	178.09859	143.1
[M+Na-2H]-	200.08054	146.0
[M]+	179.10532	141.7
[M]-	179.10642	141.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe