CID 3068051

5h-benzo(g)-1,3,4-thiadiazolo(2,3-b)quinazolin-5-one, 2-phenyl-

Structural Information

Molecular Formula
C19H11N3OS
SMILES
C1=CC=C(C=C1)C2=NN3C(=O)C4=CC5=CC=CC=C5C=C4N=C3S2
InChI
InChI=1S/C19H11N3OS/c23-18-15-10-13-8-4-5-9-14(13)11-16(15)20-19-22(18)21-17(24-19)12-6-2-1-3-7-12/h1-11H
InChIKey
IDXHDSPZOJVKGL-UHFFFAOYSA-N
Compound name
14-phenyl-13-thia-11,15,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,14-heptaen-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.0623 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.06958 174.1
[M+Na]+ 352.05152 189.1
[M-H]- 328.05502 181.5
[M+NH4]+ 347.09612 189.8
[M+K]+ 368.02546 180.8
[M+H-H2O]+ 312.05956 165.2
[M+HCOO]- 374.06050 191.2
[M+CH3COO]- 388.07615 186.6
[M+Na-2H]- 350.03697 181.6
[M]+ 329.06175 180.9
[M]- 329.06285 180.9
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.