CID 25110570

Tta-2

Structural Information

Molecular Formula
C19H14BrCl2N3O3S2
SMILES
CCOC(=O)C1=CC(=C(C=C1)NC(=O)CSC2=C(N=NS2)C3=C(C=C(C=C3)Cl)Cl)Br
InChI
InChI=1S/C19H14BrCl2N3O3S2/c1-2-28-18(27)10-3-6-15(13(20)7-10)23-16(26)9-29-19-17(24-25-30-19)12-5-4-11(21)8-14(12)22/h3-8H,2,9H2,1H3,(H,23,26)
InChIKey
MAFNAHULLMXPPI-UHFFFAOYSA-N
Compound name
ethyl 3-bromo-4-[[2-[4-(2,4-dichlorophenyl)thiadiazol-5-yl]sulfanylacetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

544.9037 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.91098 189.8
[M+Na]+ 567.89292 203.0
[M-H]- 543.89642 200.1
[M+NH4]+ 562.93752 201.2
[M+K]+ 583.86686 187.7
[M+H-H2O]+ 527.90096 190.0
[M+HCOO]- 589.90190 191.6
[M+CH3COO]- 603.91755 201.1
[M+Na-2H]- 565.87837 189.7
[M]+ 544.90315 216.7
[M]- 544.90425 216.7
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

patents stripe