CID 503694

Chembl165622

Structural Information

Molecular Formula
C22H15N3O6S2
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCOC(=S)N(C3=CC=C(C=C3)[N+](=O)[O-])C(=O)C4=CC=CS4
InChI
InChI=1S/C22H15N3O6S2/c26-19-16-4-1-2-5-17(16)20(27)23(19)11-12-31-22(32)24(21(28)18-6-3-13-33-18)14-7-9-15(10-8-14)25(29)30/h1-10,13H,11-12H2
InChIKey
SKDNOLIVAXXQET-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-nitrophenyl)-N-(thiophene-2-carbonyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

481.04022 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.04750 213.7
[M+Na]+ 504.02944 217.6
[M-H]- 480.03294 224.2
[M+NH4]+ 499.07404 223.6
[M+K]+ 520.00338 209.5
[M+H-H2O]+ 464.03748 210.7
[M+HCOO]- 526.03842 226.4
[M+CH3COO]- 540.05407 228.2
[M+Na-2H]- 502.01489 213.2
[M]+ 481.03967 216.9
[M]- 481.04077 216.9
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.