CID 392601

Nsc693142

Structural Information

Molecular Formula
C21H24ClNO3
SMILES
COC1=CC2=C(C=C1)C(=NCC2)CC3=CC(=C(C=C3CCCl)OC)OC
InChI
InChI=1S/C21H24ClNO3/c1-24-17-4-5-18-15(10-17)7-9-23-19(18)11-16-13-21(26-3)20(25-2)12-14(16)6-8-22/h4-5,10,12-13H,6-9,11H2,1-3H3
InChIKey
IZFZRELDOMXPMM-UHFFFAOYSA-N
Compound name
1-[[2-(2-chloroethyl)-4,5-dimethoxyphenyl]methyl]-6-methoxy-3,4-dihydroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.14447 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.15175 189.2
[M+Na]+ 396.13369 198.0
[M-H]- 372.13719 195.1
[M+NH4]+ 391.17829 202.3
[M+K]+ 412.10763 192.3
[M+H-H2O]+ 356.14173 180.0
[M+HCOO]- 418.14267 204.0
[M+CH3COO]- 432.15832 219.0
[M+Na-2H]- 394.11914 191.5
[M]+ 373.14392 196.8
[M]- 373.14502 196.8
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.