CID 6320725

Schembl13788896

Structural Information

Molecular Formula
C15H9ClN4O2S2
SMILES
C1=CC=C(C=C1)C2C3=C(NC(=S)NC3=O)OC4=NC(=S)NC(=C24)Cl
InChI
InChI=1S/C15H9ClN4O2S2/c16-10-8-7(6-4-2-1-3-5-6)9-11(21)18-15(24)20-13(9)22-12(8)19-14(23)17-10/h1-5,7H,(H,17,19,23)(H2,18,20,21,24)
InChIKey
DOUMQTFHOXAOBI-UHFFFAOYSA-N
Compound name
11-chloro-9-phenyl-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

375.98553 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.99281 175.4
[M+Na]+ 398.97475 189.1
[M-H]- 374.97825 176.1
[M+NH4]+ 394.01935 183.2
[M+K]+ 414.94869 178.4
[M+H-H2O]+ 358.98279 169.2
[M+HCOO]- 420.98373 173.7
[M+CH3COO]- 434.99938 184.0
[M+Na-2H]- 396.96020 179.2
[M]+ 375.98498 176.7
[M]- 375.98608 176.7
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.