CID 5278666

Chembl195526

Structural Information

Molecular Formula
C19H16N2O5S
SMILES
COC(=O)C1=CC=CC=C1NC(=S)OCCN2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C19H16N2O5S/c1-25-18(24)14-8-4-5-9-15(14)20-19(27)26-11-10-21-16(22)12-6-2-3-7-13(12)17(21)23/h2-9H,10-11H2,1H3,(H,20,27)
InChIKey
DOBPVBLCDNGIOO-UHFFFAOYSA-N
Compound name
methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbothioylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

384.078 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.08528 188.6
[M+Na]+ 407.06722 195.9
[M-H]- 383.07072 195.1
[M+NH4]+ 402.11182 201.8
[M+K]+ 423.04116 191.7
[M+H-H2O]+ 367.07526 180.9
[M+HCOO]- 429.07620 204.7
[M+CH3COO]- 443.09185 218.0
[M+Na-2H]- 405.05267 187.5
[M]+ 384.07745 194.3
[M]- 384.07855 194.3
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.