CID 988233

81930-79-2

Structural Information

Molecular Formula
C19H17NO4S
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)N3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C19H17NO4S/c1-2-24-19(23)15-13-9-5-6-10-14(13)25-18(15)20-16(21)11-7-3-4-8-12(11)17(20)22/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKey
IDOCFGUTEYUSDJ-UHFFFAOYSA-N
Compound name
ethyl 2-(1,3-dioxoisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.08783 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.095106 183.5
[M+Na]+ 378.077048 192.3
[M-H]- 354.080554 191.3
[M+NH4]+ 373.121653 201.5
[M+K]+ 394.050988 187.9
[M+H-H2O]+ 338.085090 178.0
[M+HCOO]- 400.086031 197.2
[M+CH3COO]- 414.101681 194.5
[M+Na-2H]- 376.062496 180.2
[M]+ 355.08728142 187.6
[M]- 355.08837858 187.6
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.