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]+ 328.95076 185.6
[M+Na]+ 350.93270 204.4
[M-H]- 326.93620 191.4
[M+NH4]+ 345.97730 203.1
[M+K]+ 366.90664 194.5
[M+H-H2O]+ 310.94074 175.7
[M+HCOO]- 372.94168 192.1
[M+CH3COO]- 386.95733 196.4
[M+Na-2H]- 348.91815 189.9
[M]+ 327.94293 188.9
[M]- 327.94403 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.