CID 6320727

Schembl13788847

Structural Information

Molecular Formula
C15H7Cl2N5O3S2
SMILES
C1=CC(=CC=C1C2C3=C(NC(=S)N=C3OC4=NC(=S)NC(=C24)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C15H7Cl2N5O3S2/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)(H,19,21,27)
InChIKey
XSEMCYIKGBXJCR-UHFFFAOYSA-N
Compound name
7,11-dichloro-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

438.93674 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.94402 182.3
[M+Na]+ 461.92596 192.5
[M-H]- 437.92946 183.3
[M+NH4]+ 456.97056 187.2
[M+K]+ 477.89990 179.8
[M+H-H2O]+ 421.93400 180.1
[M+HCOO]- 483.93494 177.3
[M+CH3COO]- 497.95059 213.6
[M+Na-2H]- 459.91141 188.1
[M]+ 438.93619 183.2
[M]- 438.93729 183.2
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.