CID 3068048

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

Structural Information

Molecular Formula
C13H7N3OS
SMILES
C1=CC=C2C=C3C(=CC2=C1)C(=O)N4C(=N3)SC=N4
InChI
InChI=1S/C13H7N3OS/c17-12-10-5-8-3-1-2-4-9(8)6-11(10)15-13-16(12)14-7-18-13/h1-7H
InChIKey
JJWFDUIMADMEAY-UHFFFAOYSA-N
Compound name
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

253.03099 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.03827 150.9
[M+Na]+ 276.02021 166.6
[M-H]- 252.02371 155.4
[M+NH4]+ 271.06481 170.2
[M+K]+ 291.99415 160.1
[M+H-H2O]+ 236.02825 143.8
[M+HCOO]- 298.02919 168.9
[M+CH3COO]- 312.04484 165.0
[M+Na-2H]- 274.00566 160.1
[M]+ 253.03044 158.2
[M]- 253.03154 158.2
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.