CID 4054179

1-isopropyl-3-(3,5-xylyl)urea

Structural Information

Molecular Formula

C₁₂H₁₈N₂O

SMILES

CC1=CC(=CC(=C1)NC(=O)NC(C)C)C

InChI

InChI=1S/C12H18N2O/c1-8(2)13-12(15)14-11-6-9(3)5-10(4)7-11/h5-8H,1-4H3,(H2,13,14,15)

InChIKey

CISRMVBYLJIVTC-UHFFFAOYSA-N

Compound name

1-(3,5-dimethylphenyl)-3-propan-2-ylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 206.1419 Da
Monoisotopic Mass: 2.8
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]+	207.14918	148.8
[M+Na]+	229.13112	155.0
[M-H]-	205.13462	152.7
[M+NH4]+	224.17572	167.6
[M+K]+	245.10506	153.2
[M+H-H2O]+	189.13916	142.4
[M+HCOO]-	251.14010	172.8
[M+CH3COO]-	265.15575	194.1
[M+Na-2H]-	227.11657	151.9
[M]+	206.14135	148.3
[M]-	206.14245	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe