CID 139598001

Dtxsid201028530

Structural Information

Molecular Formula
C14H4N2O2S3
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC4=NSC(=C4S3)C#N
InChI
InChI=1S/C14H4N2O2S3/c15-5-8-11-14(16-21-8)20-13-10(18)7-4-2-1-3-6(7)9(17)12(13)19-11/h1-4H
InChIKey
YHILQQCEAVGCQD-UHFFFAOYSA-N
Compound name
2,9-dioxo-11,14,17-trithia-13-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12,15-hexaene-15-carbonitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

327.94348 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.950756 185.6
[M+Na]+ 350.932698 204.4
[M-H]- 326.936204 191.4
[M+NH4]+ 345.977303 203.1
[M+K]+ 366.906638 194.5
[M+H-H2O]+ 310.940740 175.7
[M+HCOO]- 372.941681 192.1
[M+CH3COO]- 386.957331 196.4
[M+Na-2H]- 348.918146 189.9
[M]+ 327.94293142 188.9
[M]- 327.94402858 188.9
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.