CID 373752

Nsc650706

Structural Information

Molecular Formula
C18H14O8S4
SMILES
COC(=O)C1=C(SC(=CC#CC=C2SC(=C(S2)C(=O)OC)C(=O)OC)S1)C(=O)OC
InChI
InChI=1S/C18H14O8S4/c1-23-15(19)11-12(16(20)24-2)28-9(27-11)7-5-6-8-10-29-13(17(21)25-3)14(30-10)18(22)26-4/h7-8H,1-4H3
InChIKey
AXGZNBYSMRUWAA-UHFFFAOYSA-N
Compound name
dimethyl 2-[4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]but-2-ynylidene]-1,3-dithiole-4,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.95715 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.96443 230.7
[M+Na]+ 508.94637 238.2
[M-H]- 484.94987 234.7
[M+NH4]+ 503.99097 240.6
[M+K]+ 524.92031 232.5
[M+H-H2O]+ 468.95441 221.3
[M+HCOO]- 530.95535 225.3
[M+CH3COO]- 544.97100 228.2
[M+Na-2H]- 506.93182 223.0
[M]+ 485.95660 231.0
[M]- 485.95770 231.0
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.