CID 3042362

Brn 1656637

Structural Information

Molecular Formula

C₁₆H₁₁ClN₂O₃

SMILES

C1=CC=C2C(=C1)C(=O)C=C(O2)NC(=O)NC3=CC=C(C=C3)Cl

InChI

InChI=1S/C16H11ClN2O3/c17-10-5-7-11(8-6-10)18-16(21)19-15-9-13(20)12-3-1-2-4-14(12)22-15/h1-9H,(H2,18,19,21)

InChIKey

UQVGOAKBSGTGAL-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-3-(4-oxochromen-2-yl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 314.0458 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]+	315.053076	168.7
[M+Na]+	337.035018	178.0
[M-H]-	313.038524	177.5
[M+NH4]+	332.079623	183.2
[M+K]+	353.008958	173.6
[M+H-H2O]+	297.043060	161.1
[M+HCOO]-	359.044001	188.7
[M+CH3COO]-	373.059651	180.9
[M+Na-2H]-	335.020466	176.6
[M]+	314.04525142	172.3
[M]-	314.04634858	172.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe