CID 5278734

Chembl364701

Structural Information

Molecular Formula
C18H15BrN2O3S
SMILES
CC(CN1C(=O)C2=CC=CC=C2C1=O)OC(=S)NC3=CC=C(C=C3)Br
InChI
InChI=1S/C18H15BrN2O3S/c1-11(24-18(25)20-13-8-6-12(19)7-9-13)10-21-16(22)14-4-2-3-5-15(14)17(21)23/h2-9,11H,10H2,1H3,(H,20,25)
InChIKey
GWACVPMFAVTUHD-UHFFFAOYSA-N
Compound name
O-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl] N-(4-bromophenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

417.9987 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.00598 182.4
[M+Na]+ 440.98792 193.2
[M-H]- 416.99142 191.4
[M+NH4]+ 436.03252 198.5
[M+K]+ 456.96186 180.5
[M+H-H2O]+ 400.99596 181.4
[M+HCOO]- 462.99690 196.4
[M+CH3COO]- 477.01255 219.7
[M+Na-2H]- 438.97337 183.1
[M]+ 417.99815 204.1
[M]- 417.99925 204.1
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.