CID 5278721

Chembl370902

Structural Information

Molecular Formula
C18H15ClN2O3S
SMILES
CC1=CC2=C(C=C1)C(=O)N(C2=O)CCOC(=S)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H15ClN2O3S/c1-11-2-7-14-15(10-11)17(23)21(16(14)22)8-9-24-18(25)20-13-5-3-12(19)4-6-13/h2-7,10H,8-9H2,1H3,(H,20,25)
InChIKey
LPILHCLKTXUNIK-UHFFFAOYSA-N
Compound name
O-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl] 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 186.0
[M+Na]+ 397.03842 196.0
[M-H]- 373.04192 193.1
[M+NH4]+ 392.08302 201.4
[M+K]+ 413.01236 189.2
[M+H-H2O]+ 357.04646 179.5
[M+HCOO]- 419.04740 198.4
[M+CH3COO]- 433.06305 215.9
[M+Na-2H]- 395.02387 184.8
[M]+ 374.04865 192.5
[M]- 374.04975 192.5
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.