CID 45112

6,7-isoquinolinediol, 1,2,3,4-tetrahydro-1-(4-chlorophenethyl)-2-methyl-, hydrochloride

Structural Information

Molecular Formula
C18H20ClNO2
SMILES
CN1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)Cl)O)O
InChI
InChI=1S/C18H20ClNO2/c1-20-9-8-13-10-17(21)18(22)11-15(13)16(20)7-4-12-2-5-14(19)6-3-12/h2-3,5-6,10-11,16,21-22H,4,7-9H2,1H3
InChIKey
SUWDPXLKWGGFJY-UHFFFAOYSA-N
Compound name
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

317.11826 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.12554 173.8
[M+Na]+ 340.10748 182.4
[M-H]- 316.11098 177.2
[M+NH4]+ 335.15208 188.0
[M+K]+ 356.08142 175.1
[M+H-H2O]+ 300.11552 166.4
[M+HCOO]- 362.11646 185.1
[M+CH3COO]- 376.13211 183.8
[M+Na-2H]- 338.09293 175.9
[M]+ 317.11771 174.0
[M]- 317.11881 174.0
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

patents stripe