CID 25227084

Chembl520002

Structural Information

Molecular Formula
C19H16BrN3O4S2
SMILES
COC1=CC=C(C=C1)C2=C(SN=N2)SCC(=O)NC3=C(C=C(C=C3)C(=O)OC)Br
InChI
InChI=1S/C19H16BrN3O4S2/c1-26-13-6-3-11(4-7-13)17-19(29-23-22-17)28-10-16(24)21-15-8-5-12(9-14(15)20)18(25)27-2/h3-9H,10H2,1-2H3,(H,21,24)
InChIKey
FMSKRYAAOBFWLP-UHFFFAOYSA-N
Compound name
methyl 3-bromo-4-[[2-[4-(4-methoxyphenyl)thiadiazol-5-yl]sulfanylacetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

492.97656 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.98384 185.8
[M+Na]+ 515.96578 196.9
[M-H]- 491.96928 195.8
[M+NH4]+ 511.01038 197.1
[M+K]+ 531.93972 183.7
[M+H-H2O]+ 475.97382 184.2
[M+HCOO]- 537.97476 196.6
[M+CH3COO]- 551.99041 229.1
[M+Na-2H]- 513.95123 186.9
[M]+ 492.97601 210.8
[M]- 492.97711 210.8
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.