CID 342694

31318-54-4

Structural Information

Molecular Formula
C20H16O4S
SMILES
CCOC(=O)C1=C2C3=CC=CC4=C3C(=CC=C4)C2=C(S1)C(=O)OCC
InChI
InChI=1S/C20H16O4S/c1-3-23-19(21)17-15-12-9-5-7-11-8-6-10-13(14(11)12)16(15)18(25-17)20(22)24-4-2/h5-10H,3-4H2,1-2H3
InChIKey
ZCUIMEOLJZSNRT-UHFFFAOYSA-N
Compound name
diethyl acenaphthyleno[1,2-c]thiophene-7,9-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.07693 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.08421 184.8
[M+Na]+ 375.06615 195.4
[M-H]- 351.06965 191.9
[M+NH4]+ 370.11075 205.9
[M+K]+ 391.04009 191.5
[M+H-H2O]+ 335.07419 180.3
[M+HCOO]- 397.07513 202.2
[M+CH3COO]- 411.09078 197.1
[M+Na-2H]- 373.05160 185.3
[M]+ 352.07638 197.1
[M]- 352.07748 197.1
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.