CID 3078017

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

Structural Information

Molecular Formula
C19H11Cl2N5S
SMILES
CC1=CC2=CC3=C(N=C2C=C1)SC4=NN=C(N4N=C3)C5=C(C=C(C=C5)Cl)Cl
InChI
InChI=1S/C19H11Cl2N5S/c1-10-2-5-16-11(6-10)7-12-9-22-26-17(14-4-3-13(20)8-15(14)21)24-25-19(26)27-18(12)23-16/h2-9H,1H3
InChIKey
XTOLFUVRDUONHL-UHFFFAOYSA-N
Compound name
6-(2,4-dichlorophenyl)-14-methyl-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

411.01123 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.01851 191.7
[M+Na]+ 434.00045 208.5
[M-H]- 410.00395 196.7
[M+NH4]+ 429.04505 203.1
[M+K]+ 449.97439 203.2
[M+H-H2O]+ 394.00849 180.7
[M+HCOO]- 456.00943 195.4
[M+CH3COO]- 470.02508 201.6
[M+Na-2H]- 431.98590 194.9
[M]+ 411.01068 197.7
[M]- 411.01178 197.7
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.