CID 339704

Nsc367447

Structural Information

Molecular Formula
C19H18O4S2
SMILES
CCOC(=O)C(=S1C2=CC=CC=C2SC3=CC=CC=C31)C(=O)OCC
InChI
InChI=1S/C19H18O4S2/c1-3-22-18(20)17(19(21)23-4-2)25-15-11-7-5-9-13(15)24-14-10-6-8-12-16(14)25/h5-12H,3-4H2,1-2H3
InChIKey
KMRCCDZQVJCYHF-UHFFFAOYSA-N
Compound name
diethyl 2-thianthren-5-ylidenepropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.06464 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.07192 181.5
[M+Na]+ 397.05386 187.1
[M-H]- 373.05736 185.2
[M+NH4]+ 392.09846 195.8
[M+K]+ 413.02780 182.2
[M+H-H2O]+ 357.06190 174.9
[M+HCOO]- 419.06284 188.5
[M+CH3COO]- 433.07849 213.4
[M+Na-2H]- 395.03931 182.8
[M]+ 374.06409 186.8
[M]- 374.06519 186.8
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.