CID 5278689

O-[2-(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)ethyl] (4-bromophenyl)thiocarbamate

Structural Information

Molecular Formula
C17H13BrN2O3S
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCOC(=S)NC3=CC=C(C=C3)Br
InChI
InChI=1S/C17H13BrN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24)
InChIKey
BDVAWAILQCYMQE-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-bromophenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
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

patents stripe