CID 2845052

2-amino-1-(4-chlorophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

Molecular Formula
C25H24ClN3O2
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC=C(C=C3)Cl)N)C#N)C4=CC=C(C=C4)OC)C(=O)C1)C
InChI
InChI=1S/C25H24ClN3O2/c1-25(2)12-20-23(21(30)13-25)22(15-4-10-18(31-3)11-5-15)19(14-27)24(28)29(20)17-8-6-16(26)7-9-17/h4-11,22H,12-13,28H2,1-3H3
InChIKey
ZBMPWJVJGYRYOH-UHFFFAOYSA-N
Compound name
2-amino-1-(4-chlorophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.1557 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.16298 210.0
[M+Na]+ 456.14492 222.5
[M-H]- 432.14842 216.6
[M+NH4]+ 451.18952 220.6
[M+K]+ 472.11886 211.3
[M+H-H2O]+ 416.15296 194.4
[M+HCOO]- 478.15390 219.4
[M+CH3COO]- 492.16955 217.3
[M+Na-2H]- 454.13037 208.4
[M]+ 433.15515 205.8
[M]- 433.15625 205.8
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.