CID 13599893

Brn 5588784

Structural Information

Molecular Formula
C14H9N3OS2
SMILES
CC1=NN2C(=O)C3=C(N=C2S1)SC(=C3)C4=CC=CC=C4
InChI
InChI=1S/C14H9N3OS2/c1-8-16-17-13(18)10-7-11(9-5-3-2-4-6-9)20-12(10)15-14(17)19-8/h2-7H,1H3
InChIKey
DYLSYXQQYNVBGP-UHFFFAOYSA-N
Compound name
11-methyl-5-phenyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.0187 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.02598 163.4
[M+Na]+ 322.00792 180.6
[M-H]- 298.01142 171.1
[M+NH4]+ 317.05252 182.7
[M+K]+ 337.98186 173.9
[M+H-H2O]+ 282.01596 158.4
[M+HCOO]- 344.01690 178.9
[M+CH3COO]- 358.03255 177.7
[M+Na-2H]- 319.99337 165.8
[M]+ 299.01815 172.8
[M]- 299.01925 172.8
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.