CID 5278713

Chembl195360

Structural Information

Molecular Formula
C17H15BrN2O4S
SMILES
C1=CC=C(C(=C1)C(=O)NCCOC(=S)NC2=CC=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C17H15BrN2O4S/c18-11-5-7-12(8-6-11)20-17(25)24-10-9-19-15(21)13-3-1-2-4-14(13)16(22)23/h1-8H,9-10H2,(H,19,21)(H,20,25)(H,22,23)
InChIKey
HBIHMFCWZSSOLF-UHFFFAOYSA-N
Compound name
2-[2-[(4-bromophenyl)carbamothioyloxy]ethylcarbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

421.9936 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.00088 179.3
[M+Na]+ 444.98282 186.3
[M-H]- 420.98632 186.3
[M+NH4]+ 440.02742 191.8
[M+K]+ 460.95676 173.2
[M+H-H2O]+ 404.99086 176.3
[M+HCOO]- 466.99180 193.8
[M+CH3COO]- 481.00745 219.1
[M+Na-2H]- 442.96827 181.1
[M]+ 421.99305 198.7
[M]- 421.99415 198.7
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.