CID 508107

Schembl3893493

Structural Information

Molecular Formula
C17H12ClNO4S2
SMILES
C1=CC(=CC(=C1)Cl)C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)CCC(=O)O
InChI
InChI=1S/C17H12ClNO4S2/c18-11-3-1-2-10(8-11)13-5-4-12(23-13)9-14-16(22)19(17(24)25-14)7-6-15(20)21/h1-5,8-9H,6-7H2,(H,20,21)
InChIKey
RXVQGIXCWXKRCJ-UHFFFAOYSA-N
Compound name
3-[5-[[5-(3-chlorophenyl)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

13
Patents

392.98962 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.99690 190.6
[M+Na]+ 415.97884 200.9
[M-H]- 391.98234 199.8
[M+NH4]+ 411.02344 204.5
[M+K]+ 431.95278 194.4
[M+H-H2O]+ 375.98688 186.6
[M+HCOO]- 437.98782 196.7
[M+CH3COO]- 452.00347 210.7
[M+Na-2H]- 413.96429 184.1
[M]+ 392.98907 196.2
[M]- 392.99017 196.2
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