CID 306574

15942-15-1

Structural Information

Molecular Formula

C₁₂H₁₈N₂O

SMILES

CC(C)(C)NC(=O)NCC1=CC=CC=C1

InChI

InChI=1S/C12H18N2O/c1-12(2,3)14-11(15)13-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H2,13,14,15)

InChIKey

UCRJESGWJZLKCX-UHFFFAOYSA-N

Compound name

1-benzyl-3-tert-butylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 206.1419 Da
Monoisotopic Mass: 1.5
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	148.7
[M+Na]+	229.13112	153.8
[M-H]-	205.13462	152.1
[M+NH4]+	224.17572	167.2
[M+K]+	245.10506	151.9
[M+H-H2O]+	189.13916	142.4
[M+HCOO]-	251.14010	172.3
[M+CH3COO]-	265.15575	190.4
[M+Na-2H]-	227.11657	155.3
[M]+	206.14135	147.6
[M]-	206.14245	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe