CID 3078013

1,2,4-triazolo(3',4':2,3)(1,3,4)thiadiazepino(7,6-b)quinoline, 3-(2,4-dichlorophenyl)-

Structural Information

Molecular Formula
C18H9Cl2N5S
SMILES
C1=CC=C2C(=C1)C=C3C=NN4C(=NN=C4SC3=N2)C5=C(C=C(C=C5)Cl)Cl
InChI
InChI=1S/C18H9Cl2N5S/c19-12-5-6-13(14(20)8-12)16-23-24-18-25(16)21-9-11-7-10-3-1-2-4-15(10)22-17(11)26-18/h1-9H
InChIKey
LVMFTFIISTZIPV-UHFFFAOYSA-N
Compound name
6-(2,4-dichlorophenyl)-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),3,5,8,10,12,14,16-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.99557 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.00285 187.3
[M+Na]+ 419.98479 205.7
[M+NH4]+ 415.02939 196.0
[M+K]+ 435.95873 196.0
[M-H]- 395.98829 191.7
[M+Na-2H]- 417.97024 195.4
[M]+ 396.99502 192.6
[M]- 396.99612 192.6
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.