CID 5043947

1-methyl-3-(3,4-xylyl)urea

Structural Information

Molecular Formula

C₁₀H₁₄N₂O

SMILES

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

InChI

InChI=1S/C10H14N2O/c1-7-4-5-9(6-8(7)2)12-10(13)11-3/h4-6H,1-3H3,(H2,11,12,13)

InChIKey

SEWYZAWYFWTSLS-UHFFFAOYSA-N

Compound name

1-(3,4-dimethylphenyl)-3-methylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 178.11061 Da
Monoisotopic Mass: 1.9
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]+	179.11789	139.1
[M+Na]+	201.09983	146.4
[M-H]-	177.10333	143.3
[M+NH4]+	196.14443	159.1
[M+K]+	217.07377	144.6
[M+H-H2O]+	161.10787	133.0
[M+HCOO]-	223.10881	164.8
[M+CH3COO]-	237.12446	187.1
[M+Na-2H]-	199.08528	144.6
[M]+	178.11006	138.5
[M]-	178.11116	138.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe