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]+ 353.084206 184.8
[M+Na]+ 375.066148 195.4
[M-H]- 351.069654 191.9
[M+NH4]+ 370.110753 205.9
[M+K]+ 391.040088 191.5
[M+H-H2O]+ 335.074190 180.3
[M+HCOO]- 397.075131 202.2
[M+CH3COO]- 411.090781 197.1
[M+Na-2H]- 373.051596 185.3
[M]+ 352.07638142 197.1
[M]- 352.07747858 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.