CID 3086853

112392-95-7

Structural Information

Molecular Formula
C20H20N2O3
SMILES
CN(C)CCN1C(=C(C2=CC=CC=C2C1=O)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C20H20N2O3/c1-21(2)12-13-22-18(20(24)25)17(14-8-4-3-5-9-14)15-10-6-7-11-16(15)19(22)23/h3-11H,12-13H2,1-2H3,(H,24,25)
InChIKey
TVWIGZSGQRTPKW-UHFFFAOYSA-N
Compound name
2-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

336.1474 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.15468 179.0
[M+Na]+ 359.13662 193.6
[M+NH4]+ 354.18122 186.0
[M+K]+ 375.11056 186.3
[M-H]- 335.14012 183.4
[M+Na-2H]- 357.12207 186.6
[M]+ 336.14685 182.3
[M]- 336.14795 182.3
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

patents stripe