CID 47644

65492-83-3

Structural Information

Molecular Formula
C18H21NO4S
SMILES
CC1C2=CC(=C(C=C2CCN1S(=O)(=O)C3=CC=CC=C3)OC)OC
InChI
InChI=1S/C18H21NO4S/c1-13-16-12-18(23-3)17(22-2)11-14(16)9-10-19(13)24(20,21)15-7-5-4-6-8-15/h4-8,11-13H,9-10H2,1-3H3
InChIKey
UTNZJYLQOHPHTQ-UHFFFAOYSA-N
Compound name
2-(benzenesulfonyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.11914 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.12642 179.5
[M+Na]+ 370.10836 187.7
[M-H]- 346.11186 185.7
[M+NH4]+ 365.15296 193.0
[M+K]+ 386.08230 183.5
[M+H-H2O]+ 330.11640 171.3
[M+HCOO]- 392.11734 192.6
[M+CH3COO]- 406.13299 210.6
[M+Na-2H]- 368.09381 182.6
[M]+ 347.11859 184.0
[M]- 347.11969 184.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.