CID 56843744

72931-04-5

Structural Information

Molecular Formula

C₂₇H₂₃NO₃S

SMILES

CCN(CC)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=C(O2)C6=C(S5)C=CC(=C6)C

InChI

InChI=1S/C27H23NO3S/c1-4-28(5-2)17-11-12-21-22(15-17)30-24-19-14-16(3)10-13-23(19)32-25(24)27(21)20-9-7-6-8-18(20)26(29)31-27/h6-15H,4-5H2,1-3H3

InChIKey

NCSJDLQJBBLSAY-UHFFFAOYSA-N

Compound name

3'-(diethylamino)-7'-methylspiro[2-benzofuran-3,11'-[1]benzothiolo[3,2-b]chromene]-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 441.13986 Da
Monoisotopic Mass: 6.4
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]+	442.147136	204.8
[M+Na]+	464.129078	216.6
[M-H]-	440.132584	217.6
[M+NH4]+	459.173683	222.9
[M+K]+	480.103018	213.0
[M+H-H2O]+	424.137120	198.6
[M+HCOO]-	486.138061	219.3
[M+CH3COO]-	500.153711	216.2
[M+Na-2H]-	462.114526	207.3
[M]+	441.13931142	214.7
[M]-	441.14040858	214.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.