CID 210049

3,4-dihydro-1-(p-(isopropylsulfonyl)phenyl)-6,7-isoquinolinediol hydrobromide

Structural Information

Molecular Formula
C18H19NO4S
SMILES
CC(C)S(=O)(=O)C1=CC=C(C=C1)C2=NCCC3=CC(=C(C=C32)O)O
InChI
InChI=1S/C18H19NO4S/c1-11(2)24(22,23)14-5-3-12(4-6-14)18-15-10-17(21)16(20)9-13(15)7-8-19-18/h3-6,9-11,20-21H,7-8H2,1-2H3
InChIKey
YFMVPWZNSUZEOP-UHFFFAOYSA-N
Compound name
1-(4-propan-2-ylsulfonylphenyl)-3,4-dihydroisoquinoline-6,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.1035 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.11078 177.8
[M+Na]+ 368.09272 190.9
[M+NH4]+ 363.13732 184.5
[M+K]+ 384.06666 183.6
[M-H]- 344.09622 180.0
[M+Na-2H]- 366.07817 183.7
[M]+ 345.10295 180.8
[M]- 345.10405 180.8
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.