CID 503684

Chembl166179

Structural Information

Molecular Formula
C24H17ClN2O4S
SMILES
C1=CC=C(C=C1)C(=O)N(C2=CC=C(C=C2)Cl)C(=S)OCCN3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C24H17ClN2O4S/c25-17-10-12-18(13-11-17)27(21(28)16-6-2-1-3-7-16)24(32)31-15-14-26-22(29)19-8-4-5-9-20(19)23(26)30/h1-13H,14-15H2
InChIKey
NPFQJNZGTLUOEJ-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-(4-chlorophenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

464.05975 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.06703 209.5
[M+Na]+ 487.04897 217.0
[M-H]- 463.05247 220.3
[M+NH4]+ 482.09357 220.5
[M+K]+ 503.02291 211.0
[M+H-H2O]+ 447.05701 201.0
[M+HCOO]- 509.05795 221.2
[M+CH3COO]- 523.07360 233.1
[M+Na-2H]- 485.03442 207.1
[M]+ 464.05920 216.5
[M]- 464.06030 216.5
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.