CID 13163366

42753-80-0

Structural Information

Molecular Formula
C23H17ClN2O4S
SMILES
CCC1=CC(=C(S1)NC(=O)CN2C(=O)C3=CC=CC=C3C2=O)C(=O)C4=CC=CC=C4Cl
InChI
InChI=1S/C23H17ClN2O4S/c1-2-13-11-17(20(28)16-9-5-6-10-18(16)24)21(31-13)25-19(27)12-26-22(29)14-7-3-4-8-15(14)23(26)30/h3-11H,2,12H2,1H3,(H,25,27)
InChIKey
BGWSLJJCIYODPX-UHFFFAOYSA-N
Compound name
N-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.05975 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.067026 208.8
[M+Na]+ 475.048968 218.1
[M-H]- 451.052474 219.6
[M+NH4]+ 470.093573 222.2
[M+K]+ 491.022908 211.4
[M+H-H2O]+ 435.057010 202.4
[M+HCOO]- 497.057951 221.1
[M+CH3COO]- 511.073601 230.7
[M+Na-2H]- 473.034416 203.4
[M]+ 452.05920142 216.3
[M]- 452.06029858 216.3
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.