CID 363025

Nsc627569

Structural Information

Molecular Formula
C13H14O4S3
SMILES
COC(=O)C1=C(SS2=C1C3=C(S2)CCCC3)C(=O)OC
InChI
InChI=1S/C13H14O4S3/c1-16-12(14)9-10(13(15)17-2)19-20-11(9)7-5-3-4-6-8(7)18-20/h3-6H2,1-2H3
InChIKey
NPBAUDWWHFWMNR-UHFFFAOYSA-N
Compound name
dimethyl 5,6lambda4,7-trithiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.00543 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.01271 173.5
[M+Na]+ 352.99465 182.3
[M-H]- 328.99815 178.0
[M+NH4]+ 348.03925 193.9
[M+K]+ 368.96859 178.6
[M+H-H2O]+ 313.00269 171.3
[M+HCOO]- 375.00363 178.1
[M+CH3COO]- 389.01928 203.1
[M+Na-2H]- 350.98010 171.8
[M]+ 330.00488 179.7
[M]- 330.00598 179.7
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.