CID 5278728

Chembl195228

Structural Information

Molecular Formula
C16H11N3O5S
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)COC(=S)NC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H11N3O5S/c20-14-12-3-1-2-4-13(12)15(21)18(14)9-24-16(25)17-10-5-7-11(8-6-10)19(22)23/h1-8H,9H2,(H,17,25)
InChIKey
RAMSGUDTNPUBBI-UHFFFAOYSA-N
Compound name
O-[(1,3-dioxoisoindol-2-yl)methyl] N-(4-nitrophenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.04193 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.04921 178.2
[M+Na]+ 380.03115 184.6
[M-H]- 356.03465 184.9
[M+NH4]+ 375.07575 191.3
[M+K]+ 396.00509 176.0
[M+H-H2O]+ 340.03919 174.8
[M+HCOO]- 402.04013 196.5
[M+CH3COO]- 416.05578 206.2
[M+Na-2H]- 378.01660 181.9
[M]+ 357.04138 179.2
[M]- 357.04248 179.2
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.