CID 4997073

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

Structural Information

Molecular Formula
C21H19N3O2S
SMILES
COC1=CC=C(C=C1)N2C3=C(C(C(=C2N)C#N)C4=CSC=C4)C(=O)CCC3
InChI
InChI=1S/C21H19N3O2S/c1-26-15-7-5-14(6-8-15)24-17-3-2-4-18(25)20(17)19(13-9-10-27-12-13)16(11-22)21(24)23/h5-10,12,19H,2-4,23H2,1H3
InChIKey
NDFIYAGDHYAKGA-UHFFFAOYSA-N
Compound name
2-amino-1-(4-methoxyphenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.1198 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.12708 196.5
[M+Na]+ 400.10902 207.5
[M-H]- 376.11252 203.6
[M+NH4]+ 395.15362 208.6
[M+K]+ 416.08296 198.3
[M+H-H2O]+ 360.11706 182.0
[M+HCOO]- 422.11800 207.6
[M+CH3COO]- 436.13365 204.6
[M+Na-2H]- 398.09447 193.5
[M]+ 377.11925 191.3
[M]- 377.12035 191.3
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.