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 186.3
[M+Na]+ 419.98479 202.9
[M-H]- 395.98829 191.1
[M+NH4]+ 415.02939 198.0
[M+K]+ 435.95873 197.6
[M+H-H2O]+ 379.99283 175.3
[M+HCOO]- 441.99377 190.4
[M+CH3COO]- 456.00942 196.4
[M+Na-2H]- 417.97024 190.7
[M]+ 396.99502 191.7
[M]- 396.99612 191.7
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.