CID 3003719

Nsc705850

Structural Information

Molecular Formula
C15H9ClN4O3S2
SMILES
C1=CC(=CC=C1C2C3=C(NC(=S)NC3=O)OC4=C2C(=O)NC(=S)N4)Cl
InChI
InChI=1S/C15H9ClN4O3S2/c16-6-3-1-5(2-4-6)7-8-10(21)17-14(24)19-12(8)23-13-9(7)11(22)18-15(25)20-13/h1-4,7H,(H2,17,19,21,24)(H2,18,20,22,25)
InChIKey
PTXJSSLSLXBAEJ-UHFFFAOYSA-N
Compound name
9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

391.98047 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.98775 179.1
[M+Na]+ 414.96969 192.8
[M-H]- 390.97319 178.8
[M+NH4]+ 410.01429 185.7
[M+K]+ 430.94363 181.6
[M+H-H2O]+ 374.97773 173.5
[M+HCOO]- 436.97867 176.3
[M+CH3COO]- 450.99432 187.1
[M+Na-2H]- 412.95514 182.2
[M]+ 391.97992 179.9
[M]- 391.98102 179.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.