CID 385058

Nsc675987

Structural Information

Molecular Formula
C14H7N3O3S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(S2)C=CC4=NC(=O)NC(=O)N43
InChI
InChI=1S/C14H7N3O3S/c18-12-7-3-1-2-4-8(7)21-9-5-6-10-15-13(19)16-14(20)17(10)11(9)12/h1-6H,(H,16,19,20)
InChIKey
LJFSTDCTAGRPBJ-UHFFFAOYSA-N
Compound name
11-thia-2,4,6-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),6,8,12,14,16-hexaene-3,5,18-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.0208 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.02808 161.3
[M+Na]+ 320.01002 176.2
[M-H]- 296.01352 164.0
[M+NH4]+ 315.05462 175.9
[M+K]+ 335.98396 168.6
[M+H-H2O]+ 280.01806 153.2
[M+HCOO]- 342.01900 175.4
[M+CH3COO]- 356.03465 173.4
[M+Na-2H]- 317.99547 170.8
[M]+ 297.02025 166.7
[M]- 297.02135 166.7
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.