CID 5278669

Chembl365998

Structural Information

Molecular Formula
C17H13BrN2O3S
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCOC(=S)NC3=CC=CC=C3Br
InChI
InChI=1S/C17H13BrN2O3S/c18-13-7-3-4-8-14(13)19-17(24)23-10-9-20-15(21)11-5-1-2-6-12(11)16(20)22/h1-8H,9-10H2,(H,19,24)
InChIKey
IZXIKRTZEVMYDM-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2-bromophenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.98303 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.99031 177.6
[M+Na]+ 426.97225 189.4
[M-H]- 402.97575 186.8
[M+NH4]+ 422.01685 194.5
[M+K]+ 442.94619 176.3
[M+H-H2O]+ 386.98029 176.7
[M+HCOO]- 448.98123 193.0
[M+CH3COO]- 462.99688 216.1
[M+Na-2H]- 424.95770 179.9
[M]+ 403.98248 199.6
[M]- 403.98358 199.6
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.