CID 6320729

Schembl13788895

Structural Information

Molecular Formula
C15H9ClN6O3S2
SMILES
C1=CC(=CC=C1C2C3=C(NC(=S)N=C3OC4=NC(=S)NC(=C24)Cl)N)[N+](=O)[O-]
InChI
InChI=1S/C15H9ClN6O3S2/c16-10-8-7(5-1-3-6(4-2-5)22(23)24)9-11(17)19-15(27)21-13(9)25-12(8)20-14(26)18-10/h1-4,7H,(H,18,20,26)(H3,17,19,21,27)
InChIKey
DUMMVBRHFZJPPT-UHFFFAOYSA-N
Compound name
7-amino-11-chloro-9-(4-nitrophenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,7,10-tetraene-5,13-dithione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

419.9866 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.99388 181.1
[M+Na]+ 442.97582 190.9
[M-H]- 418.97932 182.2
[M+NH4]+ 438.02042 185.7
[M+K]+ 458.94976 177.2
[M+H-H2O]+ 402.98386 178.3
[M+HCOO]- 464.98480 181.3
[M+CH3COO]- 479.00045 214.1
[M+Na-2H]- 440.96127 188.1
[M]+ 419.98605 179.6
[M]- 419.98715 179.6
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.