CID 29077

Brn 1505735

Structural Information

Molecular Formula
C20H23NO4S
SMILES
CC(C)S(=O)(=O)C1=CC=C(C=C1)C2=NCCC3=CC(=C(C=C32)OC)OC
InChI
InChI=1S/C20H23NO4S/c1-13(2)26(22,23)16-7-5-14(6-8-16)20-17-12-19(25-4)18(24-3)11-15(17)9-10-21-20/h5-8,11-13H,9-10H2,1-4H3
InChIKey
OHHBBAUDOCJGIT-UHFFFAOYSA-N
Compound name
6,7-dimethoxy-1-(4-propan-2-ylsulfonylphenyl)-3,4-dihydroisoquinoline
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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.142046 186.9
[M+Na]+ 396.123988 194.8
[M-H]- 372.127494 193.1
[M+NH4]+ 391.168593 199.3
[M+K]+ 412.097928 190.6
[M+H-H2O]+ 356.132030 178.4
[M+HCOO]- 418.132971 199.7
[M+CH3COO]- 432.148621 217.0
[M+Na-2H]- 394.109436 189.0
[M]+ 373.13422142 192.9
[M]- 373.13531858 192.9
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.