CID 4147658

442523-14-0

Structural Information

Molecular Formula
C18H14Cl2N6O
SMILES
C1CC2=C(C(C(=C(N2C3=NC=NN3)N)C#N)C4=C(C=C(C=C4)Cl)Cl)C(=O)C1
InChI
InChI=1S/C18H14Cl2N6O/c19-9-4-5-10(12(20)6-9)15-11(7-21)17(22)26(18-23-8-24-25-18)13-2-1-3-14(27)16(13)15/h4-6,8,15H,1-3,22H2,(H,23,24,25)
InChIKey
AFVNHNWGGLICGC-UHFFFAOYSA-N
Compound name
2-amino-4-(2,4-dichlorophenyl)-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

400.0606 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.06788 193.9
[M+Na]+ 423.04982 205.7
[M-H]- 399.05332 194.4
[M+NH4]+ 418.09442 200.9
[M+K]+ 439.02376 194.5
[M+H-H2O]+ 383.05786 176.8
[M+HCOO]- 445.05880 195.8
[M+CH3COO]- 459.07445 199.6
[M+Na-2H]- 421.03527 191.3
[M]+ 400.06005 186.8
[M]- 400.06115 186.8
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.