CID 391120

Nsc689738

Structural Information

Molecular Formula
C14H8S12
SMILES
C1CSC2=C(S1)SC3=C(S2)SC(=C4SC5=C(S4)SC6=C(S5)SCCS6)S3
InChI
InChI=1S/C14H8S12/c1-2-16-6-5(15-1)19-9-10(20-6)24-13(23-9)14-25-11-12(26-14)22-8-7(21-11)17-3-4-18-8/h1-4H2
InChIKey
IPPJORCEGIXTSZ-UHFFFAOYSA-N
Compound name
5-(2,4,6,8,10,13-hexathiatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-5-ylidene)-2,4,6,8,10,13-hexathiatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

559.7275 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.73478 323.1
[M+Na]+ 582.71672 328.2
[M-H]- 558.72022 311.7
[M+NH4]+ 577.76132 323.4
[M+K]+ 598.69066 308.0
[M+H-H2O]+ 542.72476 320.3
[M+HCOO]- 604.72570 295.6
[M+CH3COO]- 618.74135 311.1
[M+Na-2H]- 580.70217 328.2
[M]+ 559.72695 290.1
[M]- 559.72805 290.1
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.