CID 3687939

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

Structural Information

Molecular Formula

C₁₃H₂₀N₂O

SMILES

CCCCNC(=O)NC1=CC(=CC(=C1)C)C

InChI

InChI=1S/C13H20N2O/c1-4-5-6-14-13(16)15-12-8-10(2)7-11(3)9-12/h7-9H,4-6H2,1-3H3,(H2,14,15,16)

InChIKey

WJDKRGVQTYVGQU-UHFFFAOYSA-N

Compound name

1-butyl-3-(3,5-dimethylphenyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 220.15756 Da
Monoisotopic Mass: 2.9
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]+	221.16484	153.3
[M+Na]+	243.14678	163.9
[M+NH4]+	238.19138	160.9
[M+K]+	259.12072	157.2
[M-H]-	219.15028	156.1
[M+Na-2H]-	241.13223	158.9
[M]+	220.15701	155.4
[M]-	220.15811	155.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe