CID 42999

3-amino-4-benzylaminocoumarin

Structural Information

Molecular Formula

C₁₆H₁₄N₂O₂

SMILES

C1=CC=C(C=C1)CNC2=C(C(=O)OC3=CC=CC=C32)N

InChI

InChI=1S/C16H14N2O2/c17-14-15(18-10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)20-16(14)19/h1-9,18H,10,17H2

InChIKey

RPFFYWMEJGBBDE-UHFFFAOYSA-N

Compound name

3-amino-4-(benzylamino)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 1
Patents: 266.10553 Da
Monoisotopic Mass: 2.6
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]+	267.11281	160.0
[M+Na]+	289.09475	175.4
[M+NH4]+	284.13935	168.9
[M+K]+	305.06869	167.2
[M-H]-	265.09825	167.9
[M+Na-2H]-	287.08020	169.3
[M]+	266.10498	164.5
[M]-	266.10608	164.5

Literature stripe

literature stripe

Patent stripe

patents stripe