CID 508080

Schembl3892582

Structural Information

Molecular Formula
C16H10ClNO4S2
SMILES
C1=CC(=CC=C1C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)CC(=O)O)Cl
InChI
InChI=1S/C16H10ClNO4S2/c17-10-3-1-9(2-4-10)12-6-5-11(22-12)7-13-15(21)18(8-14(19)20)16(23)24-13/h1-7H,8H2,(H,19,20)
InChIKey
VCALAHVGQVBMSG-UHFFFAOYSA-N
Compound name
2-[5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

378.97397 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.98125 186.5
[M+Na]+ 401.96319 197.3
[M-H]- 377.96669 195.8
[M+NH4]+ 397.00779 200.9
[M+K]+ 417.93713 190.9
[M+H-H2O]+ 361.97123 182.6
[M+HCOO]- 423.97217 192.9
[M+CH3COO]- 437.98782 197.3
[M+Na-2H]- 399.94864 180.4
[M]+ 378.97342 191.7
[M]- 378.97452 191.7
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