CID 508093

Schembl3901649

Structural Information

Molecular Formula
C17H12BrNO4S2
SMILES
C1=CC(=CC=C1C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)CCC(=O)O)Br
InChI
InChI=1S/C17H12BrNO4S2/c18-11-3-1-10(2-4-11)13-6-5-12(23-13)9-14-16(22)19(17(24)25-14)8-7-15(20)21/h1-6,9H,7-8H2,(H,20,21)
InChIKey
YQGDLHYELOLTHU-UHFFFAOYSA-N
Compound name
3-[5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

436.93912 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.94640 180.7
[M+Na]+ 459.92834 193.9
[M-H]- 435.93184 192.0
[M+NH4]+ 454.97294 196.2
[M+K]+ 475.90228 181.0
[M+H-H2O]+ 419.93638 182.6
[M+HCOO]- 481.93732 190.1
[M+CH3COO]- 495.95297 215.1
[M+Na-2H]- 457.91379 177.7
[M]+ 436.93857 202.7
[M]- 436.93967 202.7
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