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

10
Patents

317.11826 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.125536 173.8
[M+Na]+ 340.107478 182.4
[M-H]- 316.110984 177.2
[M+NH4]+ 335.152083 188.0
[M+K]+ 356.081418 175.1
[M+H-H2O]+ 300.115520 166.4
[M+HCOO]- 362.116461 185.1
[M+CH3COO]- 376.132111 183.8
[M+Na-2H]- 338.092926 175.9
[M]+ 317.11771142 174.0
[M]- 317.11880858 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