CID 3086851

112392-93-5

Structural Information

Molecular Formula
C21H22N2O3
SMILES
CN(C)CCCN1C(=C(C2=CC=CC=C2C1=O)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C21H22N2O3/c1-22(2)13-8-14-23-19(21(25)26)18(15-9-4-3-5-10-15)16-11-6-7-12-17(16)20(23)24/h3-7,9-12H,8,13-14H2,1-2H3,(H,25,26)
InChIKey
OTHWPBMNQTUUCN-UHFFFAOYSA-N
Compound name
2-[3-(dimethylamino)propyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.16306 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.17034 183.6
[M+Na]+ 373.15228 190.8
[M-H]- 349.15578 189.9
[M+NH4]+ 368.19688 195.9
[M+K]+ 389.12622 186.3
[M+H-H2O]+ 333.16032 173.9
[M+HCOO]- 395.16126 203.8
[M+CH3COO]- 409.17691 219.4
[M+Na-2H]- 371.13773 186.4
[M]+ 350.16251 186.7
[M]- 350.16361 186.7
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.