CID 2131117

324565-76-6

Structural Information

Molecular Formula
C17H14BrNO3S2
SMILES
COCCN1C(=O)/C(=C\C2=CC=C(O2)C3=CC=C(C=C3)Br)/SC1=S
InChI
InChI=1S/C17H14BrNO3S2/c1-21-9-8-19-16(20)15(24-17(19)23)10-13-6-7-14(22-13)11-2-4-12(18)5-3-11/h2-7,10H,8-9H2,1H3/b15-10+
InChIKey
MAWNVYVSIYQAEL-XNTDXEJSSA-N
Compound name
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

422.95984 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.96712 177.8
[M+Na]+ 445.94906 192.3
[M-H]- 421.95256 190.6
[M+NH4]+ 440.99366 195.1
[M+K]+ 461.92300 179.7
[M+H-H2O]+ 405.95710 179.6
[M+HCOO]- 467.95804 189.5
[M+CH3COO]- 481.97369 191.8
[M+Na-2H]- 443.93451 175.7
[M]+ 422.95929 201.5
[M]- 422.96039 201.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe