CID 4612352

122020-38-6

Structural Information

Molecular Formula

C₁₆H₁₈N₂O

SMILES

CC1=CC(=C(C=C1)NC(=O)NCC2=CC=CC=C2)C

InChI

InChI=1S/C16H18N2O/c1-12-8-9-15(13(2)10-12)18-16(19)17-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H2,17,18,19)

InChIKey

NIVTZXFKQORAFR-UHFFFAOYSA-N

Compound name

1-benzyl-3-(2,4-dimethylphenyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 254.1419 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]+	255.14918	159.6
[M+Na]+	277.13112	165.7
[M-H]-	253.13462	166.4
[M+NH4]+	272.17572	176.1
[M+K]+	293.10506	161.7
[M+H-H2O]+	237.13916	151.6
[M+HCOO]-	299.14010	184.8
[M+CH3COO]-	313.15575	200.9
[M+Na-2H]-	275.11657	164.7
[M]+	254.14135	158.7
[M]-	254.14245	158.7

Literature stripe

literature stripe

Patent stripe

patents stripe