CID 5278685

Chembl191961

Structural Information

Molecular Formula
C19H16N2O4S
SMILES
CC(=O)C1=CC=C(C=C1)NC(=S)OCCN2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C19H16N2O4S/c1-12(22)13-6-8-14(9-7-13)20-19(26)25-11-10-21-17(23)15-4-2-3-5-16(15)18(21)24/h2-9H,10-11H2,1H3,(H,20,26)
InChIKey
SLLLZMZCNPPVMF-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-acetylphenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

368.08307 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.09035 185.6
[M+Na]+ 391.07229 193.2
[M-H]- 367.07579 192.2
[M+NH4]+ 386.11689 199.6
[M+K]+ 407.04623 188.3
[M+H-H2O]+ 351.08033 178.1
[M+HCOO]- 413.08127 201.6
[M+CH3COO]- 427.09692 216.4
[M+Na-2H]- 389.05774 184.3
[M]+ 368.08252 190.0
[M]- 368.08362 190.0
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.