CID 391121

Nsc689739

Structural Information

Molecular Formula
C12H10O2S8
SMILES
C1COC2C(O1)SC3=C(S2)SC(=C4SC5=C(S4)SCCS5)S3
InChI
InChI=1S/C12H10O2S8/c1-2-14-6-5(13-1)17-9-10(18-6)22-12(21-9)11-19-7-8(20-11)16-4-3-15-7/h5-6H,1-4H2
InChIKey
YUFRAYWYOAFEQR-UHFFFAOYSA-N
Compound name
5-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-10,13-dioxa-2,4,6,8-tetrathiatricyclo[7.4.0.03,7]tridec-3(7)-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.84464 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.85192 232.9
[M+Na]+ 464.83386 240.8
[M-H]- 440.83736 229.9
[M+NH4]+ 459.87846 241.4
[M+K]+ 480.80780 228.3
[M+H-H2O]+ 424.84190 234.1
[M+HCOO]- 486.84284 212.7
[M+CH3COO]- 500.85849 232.1
[M+Na-2H]- 462.81931 239.7
[M]+ 441.84409 213.3
[M]- 441.84519 213.3
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.