CID 27190

Oxamarin

Structural Information

Molecular Formula

C₂₂H₃₄N₂O₄

SMILES

CCN(CC)CCOC1=C(C=C2C(=C1)C(=CC(=O)O2)C)OCCN(CC)CC

InChI

InChI=1S/C22H34N2O4/c1-6-23(7-2)10-12-26-20-15-18-17(5)14-22(25)28-19(18)16-21(20)27-13-11-24(8-3)9-4/h14-16H,6-13H2,1-5H3

InChIKey

KDZPIXVLPYVHDO-UHFFFAOYSA-N

Compound name

6,7-bis[2-(diethylamino)ethoxy]-4-methylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 237
Patents: 390.25186 Da
Monoisotopic Mass: 3.3
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]+	391.259136	200.0
[M+Na]+	413.241078	205.2
[M-H]-	389.244584	207.0
[M+NH4]+	408.285683	212.3
[M+K]+	429.215018	205.1
[M+H-H2O]+	373.249120	190.4
[M+HCOO]-	435.250061	222.8
[M+CH3COO]-	449.265711	236.7
[M+Na-2H]-	411.226526	201.5
[M]+	390.25131142	211.3
[M]-	390.25240858	211.3

Literature stripe

literature stripe

Patent stripe

patents stripe