CID 978785

60442-43-5

Structural Information

Molecular Formula
C21H20N2O5S
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)CN3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C21H20N2O5S/c1-2-28-21(27)17-14-9-5-6-10-15(14)29-18(17)22-16(24)11-23-19(25)12-7-3-4-8-13(12)20(23)26/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,22,24)
InChIKey
DWOITXMKOLVEIK-UHFFFAOYSA-N
Compound name
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.10928 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.11656 196.5
[M+Na]+ 435.09850 202.8
[M-H]- 411.10200 203.6
[M+NH4]+ 430.14310 211.4
[M+K]+ 451.07244 198.8
[M+H-H2O]+ 395.10654 190.5
[M+HCOO]- 457.10748 209.7
[M+CH3COO]- 471.12313 224.4
[M+Na-2H]- 433.08395 192.8
[M]+ 412.10873 200.6
[M]- 412.10983 200.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.