CID 5278677

O-[2-(1,3-dioxoisoindolin-2-yl)ethyl] n-(3-methylsulfinylphenyl)carbamothioate

Structural Information

Molecular Formula
C18H16N2O4S2
SMILES
CS(=O)C1=CC=CC(=C1)NC(=S)OCCN2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C18H16N2O4S2/c1-26(23)13-6-4-5-12(11-13)19-18(25)24-10-9-20-16(21)14-7-2-3-8-15(14)17(20)22/h2-8,11H,9-10H2,1H3,(H,19,25)
InChIKey
KJIOYELSTKMNAV-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3-methylsulfinylphenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.05515 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.06243 187.8
[M+Na]+ 411.04437 195.7
[M-H]- 387.04787 193.8
[M+NH4]+ 406.08897 201.2
[M+K]+ 427.01831 189.7
[M+H-H2O]+ 371.05241 181.0
[M+HCOO]- 433.05335 198.5
[M+CH3COO]- 447.06900 217.6
[M+Na-2H]- 409.02982 186.2
[M]+ 388.05460 192.9
[M]- 388.05570 192.9
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.