CID 3403458

1,1-dibutyl-3-(2,5-xylyl)urea

Structural Information

Molecular Formula

C₁₇H₂₈N₂O

SMILES

CCCCN(CCCC)C(=O)NC1=C(C=CC(=C1)C)C

InChI

InChI=1S/C17H28N2O/c1-5-7-11-19(12-8-6-2)17(20)18-16-13-14(3)9-10-15(16)4/h9-10,13H,5-8,11-12H2,1-4H3,(H,18,20)

InChIKey

VDVRHWZOECBDLD-UHFFFAOYSA-N

Compound name

1,1-dibutyl-3-(2,5-dimethylphenyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 276.22015 Da
Monoisotopic Mass: 4.0
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]+	277.22743	171.1
[M+Na]+	299.20937	181.1
[M+NH4]+	294.25397	178.2
[M+K]+	315.18331	173.9
[M-H]-	275.21287	174.1
[M+Na-2H]-	297.19482	175.9
[M]+	276.21960	173.2
[M]-	276.22070	173.2

Literature stripe

literature stripe

Patent stripe

patents stripe