CID 3322664

312536-74-6

Structural Information

Molecular Formula
C25H22ClN3O3
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC(=CC=C3)Cl)N)C#N)C4=CC5=C(C=C4)OCO5)C(=O)C1)C
InChI
InChI=1S/C25H22ClN3O3/c1-25(2)10-18-23(19(30)11-25)22(14-6-7-20-21(8-14)32-13-31-20)17(12-27)24(28)29(18)16-5-3-4-15(26)9-16/h3-9,22H,10-11,13,28H2,1-2H3
InChIKey
VHNRUJLXTHNGBK-UHFFFAOYSA-N
Compound name
2-amino-4-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

447.13498 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.14226 208.3
[M+Na]+ 470.12420 223.1
[M+NH4]+ 465.16880 214.0
[M+K]+ 486.09814 211.4
[M-H]- 446.12770 209.4
[M+Na-2H]- 468.10965 210.8
[M]+ 447.13443 210.5
[M]- 447.13553 210.5
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.