CID 3078021

1,2,4-triazolo(3',4':2,3)(1,3,4)thiadiazepino(7,6-b)quinoline, 3-(2,4-dichlorophenyl)-9-methoxy-

Structural Information

Molecular Formula
C19H11Cl2N5OS
SMILES
COC1=CC2=CC3=C(N=C2C=C1)SC4=NN=C(N4N=C3)C5=C(C=C(C=C5)Cl)Cl
InChI
InChI=1S/C19H11Cl2N5OS/c1-27-13-3-5-16-10(7-13)6-11-9-22-26-17(14-4-2-12(20)8-15(14)21)24-25-19(26)28-18(11)23-16/h2-9H,1H3
InChIKey
PMACAZMFARBBLF-UHFFFAOYSA-N
Compound name
6-(2,4-dichlorophenyl)-14-methoxy-2-thia-4,5,7,8,18-pentazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),3,5,8,11,13,15,17-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.00613 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.01341 195.2
[M+Na]+ 449.99535 213.2
[M+NH4]+ 445.03995 203.2
[M+K]+ 465.96929 203.9
[M-H]- 425.99885 199.2
[M+Na-2H]- 447.98080 202.4
[M]+ 427.00558 200.2
[M]- 427.00668 200.2
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.