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]+ 453.06703 208.8
[M+Na]+ 475.04897 218.1
[M-H]- 451.05247 219.6
[M+NH4]+ 470.09357 222.2
[M+K]+ 491.02291 211.4
[M+H-H2O]+ 435.05701 202.4
[M+HCOO]- 497.05795 221.1
[M+CH3COO]- 511.07360 230.7
[M+Na-2H]- 473.03442 203.4
[M]+ 452.05920 216.3
[M]- 452.06030 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.