CID 5744067

1-chloro-4-phenyl-3-isoquinolinecarboxylic acid 2-(dimethylamino)ethyl ester hydrochloride

Structural Information

Molecular Formula
C20H19ClN2O2
SMILES
CN(C)CCOC(=O)C1=C(C2=CC=CC=C2C(=N1)Cl)C3=CC=CC=C3
InChI
InChI=1S/C20H19ClN2O2/c1-23(2)12-13-25-20(24)18-17(14-8-4-3-5-9-14)15-10-6-7-11-16(15)19(21)22-18/h3-11H,12-13H2,1-2H3
InChIKey
ZLSWZQFLQCIQJW-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl 1-chloro-4-phenylisoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.1135 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.120776 183.1
[M+Na]+ 377.102718 191.0
[M-H]- 353.106224 190.3
[M+NH4]+ 372.147323 196.7
[M+K]+ 393.076658 185.7
[M+H-H2O]+ 337.110760 173.7
[M+HCOO]- 399.111701 200.2
[M+CH3COO]- 413.127351 219.0
[M+Na-2H]- 375.088166 187.0
[M]+ 354.11295142 188.8
[M]- 354.11404858 188.8
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.