CID 85718060

Dtxsid701028561

Structural Information

Molecular Formula

C₁₂H₁₈N₂O₂

SMILES

CC(C)(C1=CC=C(C=C1)NC(=O)N(C)C)O

InChI

InChI=1S/C12H18N2O2/c1-12(2,16)9-5-7-10(8-6-9)13-11(15)14(3)4/h5-8,16H,1-4H3,(H,13,15)

InChIKey

LXNHEMJQNNQUAT-UHFFFAOYSA-N

Compound name

3-[4-(2-hydroxypropan-2-yl)phenyl]-1,1-dimethylurea

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 222.13683 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]+	223.14411	151.3
[M+Na]+	245.12605	156.8
[M-H]-	221.12955	155.1
[M+NH4]+	240.17065	169.2
[M+K]+	261.09999	156.1
[M+H-H2O]+	205.13409	145.1
[M+HCOO]-	267.13503	174.0
[M+CH3COO]-	281.15068	195.3
[M+Na-2H]-	243.11150	156.0
[M]+	222.13628	151.4
[M]-	222.13738	151.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.