CID 25226895

Chembl484197

Structural Information

Molecular Formula
C18H14BrN3O3S2
SMILES
COC(=O)C1=CC(=C(C=C1)NC(=O)CSC2=C(N=NS2)C3=CC=CC=C3)Br
InChI
InChI=1S/C18H14BrN3O3S2/c1-25-17(24)12-7-8-14(13(19)9-12)20-15(23)10-26-18-16(21-22-27-18)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,20,23)
InChIKey
KGPDQXJTVQKVGX-UHFFFAOYSA-N
Compound name
methyl 3-bromo-4-[[2-(4-phenylthiadiazol-5-yl)sulfanylacetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

462.966 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.97328 179.1
[M+Na]+ 485.95522 190.6
[M-H]- 461.95872 189.2
[M+NH4]+ 480.99982 191.7
[M+K]+ 501.92916 176.9
[M+H-H2O]+ 445.96326 177.9
[M+HCOO]- 507.96420 190.2
[M+CH3COO]- 521.97985 191.1
[M+Na-2H]- 483.94067 180.9
[M]+ 462.96545 202.4
[M]- 462.96655 202.4
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.