CID 6320726

Schembl13788898

Structural Information

Molecular Formula
C15H8ClN5O4S2
SMILES
C1=CC(=CC=C1C2C3=C(NC(=S)NC3=O)OC4=NC(=S)NC(=C24)Cl)[N+](=O)[O-]
InChI
InChI=1S/C15H8ClN5O4S2/c16-10-8-7(5-1-3-6(4-2-5)21(23)24)9-11(22)18-15(27)20-13(9)25-12(8)19-14(26)17-10/h1-4,7H,(H,17,19,26)(H2,18,20,22,27)
InChIKey
UXFDEGFSGTXFGU-UHFFFAOYSA-N
Compound name
11-chloro-9-(4-nitrophenyl)-5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3(8),10-trien-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

420.9706 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.97788 180.9
[M+Na]+ 443.95982 191.0
[M-H]- 419.96332 181.4
[M+NH4]+ 439.00442 185.2
[M+K]+ 459.93376 177.1
[M+H-H2O]+ 403.96786 178.4
[M+HCOO]- 465.96880 179.7
[M+CH3COO]- 479.98445 209.2
[M+Na-2H]- 441.94527 187.7
[M]+ 420.97005 179.8
[M]- 420.97115 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.