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 195.8
[M+Na]+ 399.12499 207.9
[M-H]- 375.12849 201.8
[M+NH4]+ 394.16959 208.6
[M+K]+ 415.09893 197.9
[M+H-H2O]+ 359.13303 180.8
[M+HCOO]- 421.13397 205.5
[M+CH3COO]- 435.14962 203.8
[M+Na-2H]- 397.11044 193.8
[M]+ 376.13522 190.1
[M]- 376.13632 190.1
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.