CID 3086848

112392-90-2

Structural Information

Molecular Formula

C₂₂H₂₂N₂O₄

SMILES

C1COCCN1CCN2C(=C(C3=CC=CC=C3C2=O)C4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C22H22N2O4/c25-21-18-9-5-4-8-17(18)19(16-6-2-1-3-7-16)20(22(26)27)24(21)11-10-23-12-14-28-15-13-23/h1-9H,10-15H2,(H,26,27)

InChIKey

YIKAXGNRNDTHQI-UHFFFAOYSA-N

Compound name

2-(2-morpholin-4-ylethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 378.15796 Da
Monoisotopic Mass: -0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	379.165236	190.7
[M+Na]+	401.147178	196.3
[M-H]-	377.150684	197.1
[M+NH4]+	396.191783	197.7
[M+K]+	417.121118	191.6
[M+H-H2O]+	361.155220	179.0
[M+HCOO]-	423.156161	203.7
[M+CH3COO]-	437.171811	198.7
[M+Na-2H]-	399.132626	193.0
[M]+	378.15741142	189.0
[M]-	378.15850858	189.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.