CID 25226894

Chembl519980

Structural Information

Molecular Formula
C19H16BrN3O3S2
SMILES
CCOC(=O)C1=CC(=C(C=C1)NC(=O)CSC2=C(N=NS2)C3=CC=CC=C3)Br
InChI
InChI=1S/C19H16BrN3O3S2/c1-2-26-18(25)13-8-9-15(14(20)10-13)21-16(24)11-27-19-17(22-23-28-19)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,21,24)
InChIKey
JZMHQWXQSICXOZ-UHFFFAOYSA-N
Compound name
ethyl 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

476.98166 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.98894 183.1
[M+Na]+ 499.97088 194.1
[M-H]- 475.97438 193.0
[M+NH4]+ 495.01548 195.1
[M+K]+ 515.94482 180.2
[M+H-H2O]+ 459.97892 181.7
[M+HCOO]- 521.97986 193.9
[M+CH3COO]- 535.99551 226.0
[M+Na-2H]- 497.95633 184.5
[M]+ 476.98111 206.6
[M]- 476.98221 206.6
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.