CID 1940556

49545-20-2

Structural Information

Molecular Formula
C14H13NO5S
SMILES
COC1=CC=C(C=C1)/C=C\2/C(=O)N(C(=O)S2)CCC(=O)O
InChI
InChI=1S/C14H13NO5S/c1-20-10-4-2-9(3-5-10)8-11-13(18)15(14(19)21-11)7-6-12(16)17/h2-5,8H,6-7H2,1H3,(H,16,17)/b11-8-
InChIKey
VPSSWSIEPRFNFS-FLIBITNWSA-N
Compound name
3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

307.05145 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.05873 167.7
[M+Na]+ 330.04067 175.8
[M-H]- 306.04417 172.2
[M+NH4]+ 325.08527 182.9
[M+K]+ 346.01461 171.6
[M+H-H2O]+ 290.04871 161.2
[M+HCOO]- 352.04965 182.8
[M+CH3COO]- 366.06530 198.6
[M+Na-2H]- 328.02612 164.7
[M]+ 307.05090 171.0
[M]- 307.05200 171.0
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