CID 5278729

Chembl195848

Structural Information

Molecular Formula
C18H15ClN2O3S
SMILES
CC(COC(=S)NC1=CC=C(C=C1)Cl)N2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C18H15ClN2O3S/c1-11(10-24-18(25)20-13-8-6-12(19)7-9-13)21-16(22)14-4-2-3-5-15(14)17(21)23/h2-9,11H,10H2,1H3,(H,20,25)
InChIKey
QXEZAPCABUYZLP-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-chlorophenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

374.0492 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.05648 185.6
[M+Na]+ 397.03842 194.4
[M-H]- 373.04192 192.4
[M+NH4]+ 392.08302 200.6
[M+K]+ 413.01236 188.2
[M+H-H2O]+ 357.04646 179.1
[M+HCOO]- 419.04740 197.1
[M+CH3COO]- 433.06305 215.5
[M+Na-2H]- 395.02387 184.1
[M]+ 374.04865 191.2
[M]- 374.04975 191.2
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.