CID 4147657

2-amino-4-(2,3-dimethoxyphenyl)-5-oxo-1-(1h-1,2,4-triazol-5-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

Molecular Formula
C20H20N6O3
SMILES
COC1=CC=CC(=C1OC)C2C(=C(N(C3=C2C(=O)CCC3)C4=NC=NN4)N)C#N
InChI
InChI=1S/C20H20N6O3/c1-28-15-8-3-5-11(18(15)29-2)16-12(9-21)19(22)26(20-23-10-24-25-20)13-6-4-7-14(27)17(13)16/h3,5,8,10,16H,4,6-7,22H2,1-2H3,(H,23,24,25)
InChIKey
PZKPJLURCAKCCI-UHFFFAOYSA-N
Compound name
2-amino-4-(2,3-dimethoxyphenyl)-5-oxo-1-(1H-1,2,4-triazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

392.1597 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.16698 192.5
[M+Na]+ 415.14892 201.9
[M-H]- 391.15242 193.9
[M+NH4]+ 410.19352 198.3
[M+K]+ 431.12286 193.6
[M+H-H2O]+ 375.15696 174.6
[M+HCOO]- 437.15790 202.8
[M+CH3COO]- 451.17355 198.4
[M+Na-2H]- 413.13437 190.8
[M]+ 392.15915 185.4
[M]- 392.16025 185.4
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.