CID 394305

Nsc697672

Structural Information

Molecular Formula
C14H10O4S8
SMILES
COC(=O)C1=C(SC(=C2SC3=C(S2)SC(=C4SCCS4)S3)S1)C(=O)OC
InChI
InChI=1S/C14H10O4S8/c1-17-7(15)5-6(8(16)18-2)22-11(21-5)12-25-13-14(26-12)24-10(23-13)9-19-3-4-20-9/h3-4H2,1-2H3
InChIKey
JKCNPPXKNHULOP-UHFFFAOYSA-N
Compound name
dimethyl 2-[2-(1,3-dithiolan-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.83447 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.84175 255.8
[M+Na]+ 520.82369 264.3
[M-H]- 496.82719 255.5
[M+NH4]+ 515.86829 265.7
[M+K]+ 536.79763 251.2
[M+H-H2O]+ 480.83173 256.7
[M+HCOO]- 542.83267 238.3
[M+CH3COO]- 556.84832 255.1
[M+Na-2H]- 518.80914 256.4
[M]+ 497.83392 241.3
[M]- 497.83502 241.3
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.