CID 45509

Isoquinoline, 1,2,3,4-tetrahydro-1-(4-chlorophenethyl)-6,7-diethoxy-2-methyl-, hydrogen oxalate

Structural Information

Molecular Formula
C22H28ClNO2
SMILES
CCOC1=C(C=C2C(N(CCC2=C1)C)CCC3=CC=C(C=C3)Cl)OCC
InChI
InChI=1S/C22H28ClNO2/c1-4-25-21-14-17-12-13-24(3)20(19(17)15-22(21)26-5-2)11-8-16-6-9-18(23)10-7-16/h6-7,9-10,14-15,20H,4-5,8,11-13H2,1-3H3
InChIKey
NRFFRQBMTYOPQD-UHFFFAOYSA-N
Compound name
1-[2-(4-chlorophenyl)ethyl]-6,7-diethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.18085 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.18813 192.1
[M+Na]+ 396.17007 199.7
[M-H]- 372.17357 197.4
[M+NH4]+ 391.21467 205.3
[M+K]+ 412.14401 193.1
[M+H-H2O]+ 356.17811 182.9
[M+HCOO]- 418.17905 204.9
[M+CH3COO]- 432.19470 220.2
[M+Na-2H]- 394.15552 192.7
[M]+ 373.18030 197.1
[M]- 373.18140 197.1
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.