CID 5346981

928339-93-9

Structural Information

Molecular Formula
C19H14BrNO3S2
SMILES
C1=CC=C(C=C1)CC(C(=O)O)N2C(=O)/C(=C/C3=CC=C(C=C3)Br)/SC2=S
InChI
InChI=1S/C19H14BrNO3S2/c20-14-8-6-13(7-9-14)11-16-17(22)21(19(25)26-16)15(18(23)24)10-12-4-2-1-3-5-12/h1-9,11,15H,10H2,(H,23,24)/b16-11-
InChIKey
NWNRPXAZPNUBGV-WJDWOHSUSA-N
Compound name
2-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.95984 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.96712 180.4
[M+Na]+ 469.94906 191.2
[M-H]- 445.95256 189.9
[M+NH4]+ 464.99366 194.3
[M+K]+ 485.92300 176.4
[M+H-H2O]+ 429.95710 180.7
[M+HCOO]- 491.95804 187.6
[M+CH3COO]- 505.97369 218.0
[M+Na-2H]- 467.93451 178.1
[M]+ 446.95929 199.4
[M]- 446.96039 199.4
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.