CID 3078010

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

Structural Information

Molecular Formula
C18H11N5S
SMILES
C1=CC=C(C=C1)C2=NN=C3N2N=CC4=CC5=CC=CC=C5N=C4S3
InChI
InChI=1S/C18H11N5S/c1-2-6-12(7-3-1)16-21-22-18-23(16)19-11-14-10-13-8-4-5-9-15(13)20-17(14)24-18/h1-11H
InChIKey
MWESSVHRFZYHIY-UHFFFAOYSA-N
Compound name
6-phenyl-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

329.07352 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.08080 177.9
[M+Na]+ 352.06274 191.2
[M-H]- 328.06624 183.5
[M+NH4]+ 347.10734 190.2
[M+K]+ 368.03668 186.3
[M+H-H2O]+ 312.07078 167.9
[M+HCOO]- 374.07172 191.1
[M+CH3COO]- 388.08737 188.3
[M+Na-2H]- 350.04819 184.4
[M]+ 329.07297 179.8
[M]- 329.07407 179.8
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.