CID 381886

4-azido-3-benzyl-coumarin

Structural Information

Molecular Formula

C₁₆H₁₁N₃O₂

SMILES

C1=CC=C(C=C1)CC2=C(C3=CC=CC=C3OC2=O)N=[N+]=[N-]

InChI

InChI=1S/C16H11N3O2/c17-19-18-15-12-8-4-5-9-14(12)21-16(20)13(15)10-11-6-2-1-3-7-11/h1-9H,10H2

InChIKey

JWAAQFVXTPWWFH-UHFFFAOYSA-N

Compound name

4-azido-3-benzylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 277.0851 Da
Monoisotopic Mass: 4.5
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]+	278.092376	160.6
[M+Na]+	300.074318	168.7
[M-H]-	276.077824	171.7
[M+NH4]+	295.118923	176.1
[M+K]+	316.048258	160.8
[M+H-H2O]+	260.082360	155.7
[M+HCOO]-	322.083301	190.1
[M+CH3COO]-	336.098951	202.8
[M+Na-2H]-	298.059766	172.8
[M]+	277.08455142	160.9
[M]-	277.08564858	160.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.