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 194.0
[M+Na]+ 449.99535 210.5
[M-H]- 425.99885 199.1
[M+NH4]+ 445.03995 204.7
[M+K]+ 465.96929 206.0
[M+H-H2O]+ 410.00339 182.9
[M+HCOO]- 472.00433 197.9
[M+CH3COO]- 486.01998 203.8
[M+Na-2H]- 447.98080 197.4
[M]+ 427.00558 201.2
[M]- 427.00668 201.2
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.