CID 5278680

Chembl195817

Structural Information

Molecular Formula
C18H16N2O3S
SMILES
CC1=CC=C(C=C1)NC(=S)OCCN2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C18H16N2O3S/c1-12-6-8-13(9-7-12)19-18(24)23-11-10-20-16(21)14-4-2-3-5-15(14)17(20)22/h2-9H,10-11H2,1H3,(H,19,24)
InChIKey
ROOSYMBIFRMTFD-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-methylphenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

340.08817 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.09545 178.9
[M+Na]+ 363.07739 187.4
[M-H]- 339.08089 185.7
[M+NH4]+ 358.12199 194.4
[M+K]+ 379.05133 182.0
[M+H-H2O]+ 323.08543 171.4
[M+HCOO]- 385.08637 196.0
[M+CH3COO]- 399.10202 211.1
[M+Na-2H]- 361.06284 178.8
[M]+ 340.08762 182.9
[M]- 340.08872 182.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.