CID 5278684

Chembl364497

Structural Information

Molecular Formula
C20H18N2O5S
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=S)OCCN2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C20H18N2O5S/c1-2-26-19(25)13-7-9-14(10-8-13)21-20(28)27-12-11-22-17(23)15-5-3-4-6-16(15)18(22)24/h3-10H,2,11-12H2,1H3,(H,21,28)
InChIKey
ZWAZVUMHIVXLQM-UHFFFAOYSA-N
Compound name
ethyl 4-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbothioylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.09363 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.10091 192.9
[M+Na]+ 421.08285 199.8
[M-H]- 397.08635 199.3
[M+NH4]+ 416.12745 205.6
[M+K]+ 437.05679 195.3
[M+H-H2O]+ 381.09089 185.0
[M+HCOO]- 443.09183 208.7
[M+CH3COO]- 457.10748 220.9
[M+Na-2H]- 419.06830 191.4
[M]+ 398.09308 198.9
[M]- 398.09418 198.9
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.