CID 5744069

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

Structural Information

Molecular Formula
C22H23ClN2O2
SMILES
CCN(CC)CCOC(=O)C1=C(C2=CC=CC=C2C(=N1)Cl)C3=CC=CC=C3
InChI
InChI=1S/C22H23ClN2O2/c1-3-25(4-2)14-15-27-22(26)20-19(16-10-6-5-7-11-16)17-12-8-9-13-18(17)21(23)24-20/h5-13H,3-4,14-15H2,1-2H3
InChIKey
JWVHNABPYQJIBJ-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 1-chloro-4-phenylisoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.1448 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.152076 192.4
[M+Na]+ 405.134018 199.4
[M-H]- 381.137524 199.1
[M+NH4]+ 400.178623 204.8
[M+K]+ 421.107958 193.6
[M+H-H2O]+ 365.142060 182.6
[M+HCOO]- 427.143001 208.8
[M+CH3COO]- 441.158651 224.8
[M+Na-2H]- 403.119466 195.1
[M]+ 382.14425142 198.8
[M]- 382.14534858 198.8
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.