CID 3340985

311328-60-6

Structural Information

Molecular Formula
C24H20ClN3O3
SMILES
CC1=C(C=CC=C1Cl)N2C3=C(C(C(=C2N)C#N)C4=CC5=C(C=C4)OCO5)C(=O)CCC3
InChI
InChI=1S/C24H20ClN3O3/c1-13-16(25)4-2-5-17(13)28-18-6-3-7-19(29)23(18)22(15(11-26)24(28)27)14-8-9-20-21(10-14)31-12-30-20/h2,4-5,8-10,22H,3,6-7,12,27H2,1H3
InChIKey
SBKBIMAHZHNSOX-UHFFFAOYSA-N
Compound name
2-amino-4-(1,3-benzodioxol-5-yl)-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

433.11932 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.12660 207.9
[M+Na]+ 456.10854 222.7
[M+NH4]+ 451.15314 212.4
[M+K]+ 472.08248 212.6
[M-H]- 432.11204 209.1
[M+Na-2H]- 454.09399 209.0
[M]+ 433.11877 210.0
[M]- 433.11987 210.0
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.