CID 239940

1-(4-bromophenyl)-3-furfurylurea

Structural Information

Molecular Formula

C₁₂H₁₁BrN₂O₂

SMILES

C1=COC(=C1)CNC(=O)NC2=CC=C(C=C2)Br

InChI

InChI=1S/C12H11BrN2O2/c13-9-3-5-10(6-4-9)15-12(16)14-8-11-2-1-7-17-11/h1-7H,8H2,(H2,14,15,16)

InChIKey

QRMKXNMMUOELHP-UHFFFAOYSA-N

Compound name

1-(4-bromophenyl)-3-(furan-2-ylmethyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 0
Patents: 294.0004 Da
Monoisotopic Mass: 2.2
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]+	295.007676	160.0
[M+Na]+	316.989618	169.4
[M-H]-	292.993124	169.7
[M+NH4]+	312.034223	178.6
[M+K]+	332.963558	159.0
[M+H-H2O]+	276.997660	158.1
[M+HCOO]-	338.998601	183.7
[M+CH3COO]-	353.014251	199.0
[M+Na-2H]-	314.975066	166.7
[M]+	293.99985142	178.4
[M]-	294.00094858	178.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.