CID 4639571

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

Structural Information

Molecular Formula
C21H20N4OS
SMILES
CC1(CC2=C(C(C(=C(N2C3=CN=CC=C3)N)C#N)C4=CC=CS4)C(=O)C1)C
InChI
InChI=1S/C21H20N4OS/c1-21(2)9-15-19(16(26)10-21)18(17-6-4-8-27-17)14(11-22)20(23)25(15)13-5-3-7-24-12-13/h3-8,12,18H,9-10,23H2,1-2H3
InChIKey
ZFZFZUKJOKYBCA-UHFFFAOYSA-N
Compound name
2-amino-7,7-dimethyl-5-oxo-1-pyridin-3-yl-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

376.13577 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.14305 184.5
[M+Na]+ 399.12499 197.5
[M+NH4]+ 394.16959 190.4
[M+K]+ 415.09893 184.9
[M-H]- 375.12849 182.8
[M+Na-2H]- 397.11044 189.9
[M]+ 376.13522 185.7
[M]- 376.13632 185.7
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.