CID 1201164

Way-296983

Structural Information

Molecular Formula
C18H13NO4S2
SMILES
C1=CC=C(C=C1)OC2=CC=CC(=C2)/C=C/3\C(=O)N(C(=S)S3)CC(=O)O
InChI
InChI=1S/C18H13NO4S2/c20-16(21)11-19-17(22)15(25-18(19)24)10-12-5-4-8-14(9-12)23-13-6-2-1-3-7-13/h1-10H,11H2,(H,20,21)/b15-10+
InChIKey
NJNBOILPWXEYGR-XNTDXEJSSA-N
Compound name
2-[(5E)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.0286 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.03588 184.5
[M+Na]+ 394.01782 192.6
[M-H]- 370.02132 191.6
[M+NH4]+ 389.06242 197.1
[M+K]+ 409.99176 185.3
[M+H-H2O]+ 354.02586 177.6
[M+HCOO]- 416.02680 194.4
[M+CH3COO]- 430.04245 208.7
[M+Na-2H]- 392.00327 180.6
[M]+ 371.02805 186.4
[M]- 371.02915 186.4
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

No patent data available for this compound.