CID 30501

Brn 1507907

Structural Information

Molecular Formula
C18H21NO4S
SMILES
CC(C)S(=O)(=O)C1=CC=C(C=C1)C2C3=C(C=C(C=C3)O)C(CN2)O
InChI
InChI=1S/C18H21NO4S/c1-11(2)24(22,23)14-6-3-12(4-7-14)18-15-8-5-13(20)9-16(15)17(21)10-19-18/h3-9,11,17-21H,10H2,1-2H3
InChIKey
SGBMONPIFGUIBY-UHFFFAOYSA-N
Compound name
1-(4-propan-2-ylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.11914 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.12642 178.4
[M+Na]+ 370.10836 184.7
[M-H]- 346.11186 180.3
[M+NH4]+ 365.15296 189.6
[M+K]+ 386.08230 178.8
[M+H-H2O]+ 330.11640 171.5
[M+HCOO]- 392.11734 185.9
[M+CH3COO]- 406.13299 204.7
[M+Na-2H]- 368.09381 179.6
[M]+ 347.11859 177.1
[M]- 347.11969 177.1
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.