CID 4133125

442523-47-9

Structural Information

Molecular Formula
C20H20N6O3
SMILES
COC1=CC(=C(C=C1)OC)C2C(=C(N(C3=C2C(=O)CCC3)C4=NC=NN4)N)C#N
InChI
InChI=1S/C20H20N6O3/c1-28-11-6-7-16(29-2)12(8-11)17-13(9-21)19(22)26(20-23-10-24-25-20)14-4-3-5-15(27)18(14)17/h6-8,10,17H,3-5,22H2,1-2H3,(H,23,24,25)
InChIKey
BKSURBQKDDJGDG-UHFFFAOYSA-N
Compound name
2-amino-4-(2,5-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]+ 393.166976 192.5
[M+Na]+ 415.148918 201.9
[M-H]- 391.152424 193.9
[M+NH4]+ 410.193523 198.3
[M+K]+ 431.122858 193.6
[M+H-H2O]+ 375.156960 174.6
[M+HCOO]- 437.157901 202.8
[M+CH3COO]- 451.173551 198.4
[M+Na-2H]- 413.134366 190.8
[M]+ 392.15915142 185.4
[M]- 392.16024858 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.