CID 503690

Chembl164511

Structural Information

Molecular Formula
C24H17BrN2O4S
SMILES
C1=CC=C(C=C1)C(=O)N(C2=CC=C(C=C2)Br)C(=S)OCCN3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C24H17BrN2O4S/c25-17-10-12-18(13-11-17)27(21(28)16-6-2-1-3-7-16)24(32)31-15-14-26-22(29)19-8-4-5-9-20(19)23(26)30/h1-13H,14-15H2
InChIKey
SDCYYYJRPPHIEQ-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-(4-bromophenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

508.00925 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.01653 205.9
[M+Na]+ 530.99847 215.0
[M-H]- 507.00197 218.5
[M+NH4]+ 526.04307 218.2
[M+K]+ 546.97241 203.3
[M+H-H2O]+ 491.00651 203.6
[M+HCOO]- 553.00745 219.9
[M+CH3COO]- 567.02310 236.1
[M+Na-2H]- 528.98392 205.6
[M]+ 508.00870 228.6
[M]- 508.00980 228.6
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.