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]+ 356.09511 183.5
[M+Na]+ 378.07705 192.3
[M-H]- 354.08055 191.3
[M+NH4]+ 373.12165 201.5
[M+K]+ 394.05099 187.9
[M+H-H2O]+ 338.08509 178.0
[M+HCOO]- 400.08603 197.2
[M+CH3COO]- 414.10168 194.5
[M+Na-2H]- 376.06250 180.2
[M]+ 355.08728 187.6
[M]- 355.08838 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.