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]+	267.112806	158.8
[M+Na]+	289.094748	167.4
[M-H]-	265.098254	167.2
[M+NH4]+	284.139353	174.2
[M+K]+	305.068688	163.5
[M+H-H2O]+	249.102790	150.5
[M+HCOO]-	311.103731	183.4
[M+CH3COO]-	325.119381	171.4
[M+Na-2H]-	287.080196	167.3
[M]+	266.10498142	159.0
[M]-	266.10607858	159.0

Literature stripe

literature stripe

Patent stripe

patents stripe