CID 264339

Nsc99398

Structural Information

Molecular Formula
C25H21N3O2
SMILES
CCOC(=O)C(CC1=NC2=CC=CC=C2C=C1)(CC3=NC4=CC=CC=C4C=C3)C#N
InChI
InChI=1S/C25H21N3O2/c1-2-30-24(29)25(17-26,15-20-13-11-18-7-3-5-9-22(18)27-20)16-21-14-12-19-8-4-6-10-23(19)28-21/h3-14H,2,15-16H2,1H3
InChIKey
PLRGOTJJSSRUIZ-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-3-quinolin-2-yl-2-(quinolin-2-ylmethyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

395.1634 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.17068 205.1
[M+Na]+ 418.15262 214.4
[M-H]- 394.15612 207.4
[M+NH4]+ 413.19722 212.9
[M+K]+ 434.12656 204.2
[M+H-H2O]+ 378.16066 187.2
[M+HCOO]- 440.16160 217.5
[M+CH3COO]- 454.17725 211.3
[M+Na-2H]- 416.13807 210.3
[M]+ 395.16285 202.3
[M]- 395.16395 202.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.