CID 1205716

Schembl17319548

Structural Information

Molecular Formula
C17H12ClNO4S2
SMILES
C1=CC=C(C(=C1)C2=CC=C(O2)/C=C/3\C(=O)N(C(=S)S3)CCC(=O)O)Cl
InChI
InChI=1S/C17H12ClNO4S2/c18-12-4-2-1-3-11(12)13-6-5-10(23-13)9-14-16(22)19(17(24)25-14)8-7-15(20)21/h1-6,9H,7-8H2,(H,20,21)/b14-9+
InChIKey
GOTSHXUIWCSXBV-NTEUORMPSA-N
Compound name
3-[(5E)-5-[[5-(2-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

1
References

1
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

literature stripe

Patent stripe

patents stripe