CID 30348

20884-96-2

Structural Information

Molecular Formula

C₂₀H₂₃NO₄S

SMILES

CC(C)S(=O)(=O)C1=CC=C(C=C1)C2C3=CC4=C(C=C3CCN2C)OCO4

InChI

InChI=1S/C20H23NO4S/c1-13(2)26(22,23)16-6-4-14(5-7-16)20-17-11-19-18(24-12-25-19)10-15(17)8-9-21(20)3/h4-7,10-11,13,20H,8-9,12H2,1-3H3

InChIKey

ZAMFFFIETMRJNB-UHFFFAOYSA-N

Compound name

6-methyl-5-(4-propan-2-ylsulfonylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 373.13477 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]+	374.142046	186.3
[M+Na]+	396.123988	194.3
[M-H]-	372.127494	194.7
[M+NH4]+	391.168593	199.0
[M+K]+	412.097928	192.4
[M+H-H2O]+	356.132030	180.0
[M+HCOO]-	418.132971	195.6
[M+CH3COO]-	432.148621	196.6
[M+Na-2H]-	394.109436	188.0
[M]+	373.13422142	190.6
[M]-	373.13531858	190.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.