CID 5744065

89928-72-3

Structural Information

Molecular Formula
C22H21ClN2O3
SMILES
C1COCCN1CCOC(=O)C2=C(C3=CC=CC=C3C(=N2)Cl)C4=CC=CC=C4
InChI
InChI=1S/C22H21ClN2O3/c23-21-18-9-5-4-8-17(18)19(16-6-2-1-3-7-16)20(24-21)22(26)28-15-12-25-10-13-27-14-11-25/h1-9H,10-15H2
InChIKey
ROBIQSVEXQGJLP-UHFFFAOYSA-N
Compound name
2-morpholin-4-ylethyl 1-chloro-4-phenylisoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.12408 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.13136 194.2
[M+Na]+ 419.11330 200.0
[M-H]- 395.11680 201.1
[M+NH4]+ 414.15790 202.0
[M+K]+ 435.08724 194.6
[M+H-H2O]+ 379.12134 182.3
[M+HCOO]- 441.12228 203.7
[M+CH3COO]- 455.13793 202.2
[M+Na-2H]- 417.09875 196.9
[M]+ 396.12353 195.3
[M]- 396.12463 195.3
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.