CID 45110

63905-69-1

Structural Information

Molecular Formula
C22H24ClNO4
SMILES
CC(=O)OC1=C(C=C2C(N(CCC2=C1)C)CCC3=CC=C(C=C3)Cl)OC(=O)C
InChI
InChI=1S/C22H24ClNO4/c1-14(25)27-21-12-17-10-11-24(3)20(19(17)13-22(21)28-15(2)26)9-6-16-4-7-18(23)8-5-16/h4-5,7-8,12-13,20H,6,9-11H2,1-3H3
InChIKey
UMHOIBIMPKKWJZ-UHFFFAOYSA-N
Compound name
[7-acetyloxy-1-[2-(4-chlorophenyl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.13937 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.14665 194.1
[M+Na]+ 424.12859 201.5
[M-H]- 400.13209 199.9
[M+NH4]+ 419.17319 205.8
[M+K]+ 440.10253 196.4
[M+H-H2O]+ 384.13663 185.4
[M+HCOO]- 446.13757 205.8
[M+CH3COO]- 460.15322 223.5
[M+Na-2H]- 422.11404 193.1
[M]+ 401.13882 199.5
[M]- 401.13992 199.5
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.