CID 154226371

29462-30-4

Structural Information

Molecular Formula
C25H20N2O4S
SMILES
C1CCC2=C(C1)C(=C(S2)NC(=O)CN3C(=O)C4=CC=CC=C4C3=O)C(=O)C5=CC=CC=C5
InChI
InChI=1S/C25H20N2O4S/c28-20(14-27-24(30)16-10-4-5-11-17(16)25(27)31)26-23-21(18-12-6-7-13-19(18)32-23)22(29)15-8-2-1-3-9-15/h1-5,8-11H,6-7,12-14H2,(H,26,28)
InChIKey
FTTOJSCYIHZOFH-UHFFFAOYSA-N
Compound name
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.11438 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.12166 205.2
[M+Na]+ 467.10360 211.3
[M-H]- 443.10710 215.4
[M+NH4]+ 462.14820 218.2
[M+K]+ 483.07754 205.6
[M+H-H2O]+ 427.11164 198.0
[M+HCOO]- 489.11258 218.3
[M+CH3COO]- 503.12823 213.8
[M+Na-2H]- 465.08905 201.3
[M]+ 444.11383 206.8
[M]- 444.11493 206.8
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

patents stripe