CID 5278679

Chembl192297

Structural Information

Molecular Formula
C18H16N2O4S
SMILES
COC1=CC=CC(=C1)NC(=S)OCCN2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C18H16N2O4S/c1-23-13-6-4-5-12(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
ZCHBMWKSRBDSHQ-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3-methoxyphenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.08307 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.09035 181.8
[M+Na]+ 379.07229 189.9
[M-H]- 355.07579 188.5
[M+NH4]+ 374.11689 196.5
[M+K]+ 395.04623 185.2
[M+H-H2O]+ 339.08033 174.1
[M+HCOO]- 401.08127 199.0
[M+CH3COO]- 415.09692 213.3
[M+Na-2H]- 377.05774 181.9
[M]+ 356.08252 187.1
[M]- 356.08362 187.1
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.