CID 508133

Schembl6790996

Structural Information

Molecular Formula
C21H12BrNO4S2
SMILES
C1=CC(=CC=C1C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)C4=CC=C(C=C4)C(=O)O)Br
InChI
InChI=1S/C21H12BrNO4S2/c22-14-5-1-12(2-6-14)17-10-9-16(27-17)11-18-19(24)23(21(28)29-18)15-7-3-13(4-8-15)20(25)26/h1-11H,(H,25,26)
InChIKey
TVYNYVIHSVCARI-UHFFFAOYSA-N
Compound name
4-[5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

484.93912 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.94640 193.2
[M+Na]+ 507.92834 206.6
[M-H]- 483.93184 207.7
[M+NH4]+ 502.97294 206.7
[M+K]+ 523.90228 193.7
[M+H-H2O]+ 467.93638 195.0
[M+HCOO]- 529.93732 202.9
[M+CH3COO]- 543.95297 205.6
[M+Na-2H]- 505.91379 189.8
[M]+ 484.93857 214.6
[M]- 484.93967 214.6
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