CID 3086852

112392-94-6

Structural Information

Molecular Formula
C22H24N2O3
SMILES
CCN(CC)CCN1C(=C(C2=CC=CC=C2C1=O)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C22H24N2O3/c1-3-23(4-2)14-15-24-20(22(26)27)19(16-10-6-5-7-11-16)17-12-8-9-13-18(17)21(24)25/h5-13H,3-4,14-15H2,1-2H3,(H,26,27)
InChIKey
GLHZWNPVMRBAKR-UHFFFAOYSA-N
Compound name
2-[2-(diethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.17868 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.185956 188.2
[M+Na]+ 387.167898 194.9
[M-H]- 363.171404 194.3
[M+NH4]+ 382.212503 199.8
[M+K]+ 403.141838 190.2
[M+H-H2O]+ 347.175940 178.3
[M+HCOO]- 409.176881 208.0
[M+CH3COO]- 423.192531 222.4
[M+Na-2H]- 385.153346 190.5
[M]+ 364.17813142 191.6
[M]- 364.17922858 191.6
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.