CID 30346

20884-95-1

Structural Information

Molecular Formula
C19H21NO4S
SMILES
CC(C)S(=O)(=O)C1=CC=C(C=C1)C2C3=CC4=C(C=C3CCN2)OCO4
InChI
InChI=1S/C19H21NO4S/c1-12(2)25(21,22)15-5-3-13(4-6-15)19-16-10-18-17(23-11-24-18)9-14(16)7-8-20-19/h3-6,9-10,12,19-20H,7-8,11H2,1-2H3
InChIKey
SRKFWJCAFAQJMD-UHFFFAOYSA-N
Compound name
5-(4-propan-2-ylsulfonylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.11914 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.12642 181.0
[M+Na]+ 382.10836 188.2
[M-H]- 358.11186 187.9
[M+NH4]+ 377.15296 193.4
[M+K]+ 398.08230 185.7
[M+H-H2O]+ 342.11640 175.1
[M+HCOO]- 404.11734 189.2
[M+CH3COO]- 418.13299 190.8
[M+Na-2H]- 380.09381 183.7
[M]+ 359.11859 182.9
[M]- 359.11969 182.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.