CID 5278693

Chembl372873

Structural Information

Molecular Formula
C17H13N3O5S
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCOC(=S)NC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H13N3O5S/c21-15-13-3-1-2-4-14(13)16(22)19(15)9-10-25-17(26)18-11-5-7-12(8-6-11)20(23)24/h1-8H,9-10H2,(H,18,26)
InChIKey
OHDQDTXPMQEJEU-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-nitrophenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.0576 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.06488 182.8
[M+Na]+ 394.04682 188.6
[M-H]- 370.05032 189.2
[M+NH4]+ 389.09142 195.3
[M+K]+ 410.02076 179.8
[M+H-H2O]+ 354.05486 179.2
[M+HCOO]- 416.05580 200.7
[M+CH3COO]- 430.07145 209.1
[M+Na-2H]- 392.03227 185.9
[M]+ 371.05705 184.0
[M]- 371.05815 184.0
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.