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]+ 337.154676 179.0
[M+Na]+ 359.136618 186.6
[M-H]- 335.140124 185.5
[M+NH4]+ 354.181223 191.8
[M+K]+ 375.110558 182.4
[M+H-H2O]+ 319.144660 169.5
[M+HCOO]- 381.145601 199.6
[M+CH3COO]- 395.161251 216.5
[M+Na-2H]- 357.122066 182.4
[M]+ 336.14685142 181.8
[M]- 336.14794858 181.8
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

patents stripe