CID 1585355

306322-35-0

Structural Information

Molecular Formula
C14H13NO4S
SMILES
CC1=CC=C(C=C1)/C=C/2\C(=O)N(C(=O)S2)CCC(=O)O
InChI
InChI=1S/C14H13NO4S/c1-9-2-4-10(5-3-9)8-11-13(18)15(14(19)20-11)7-6-12(16)17/h2-5,8H,6-7H2,1H3,(H,16,17)/b11-8+
InChIKey
MYKRYSMTCKSEOB-DHZHZOJOSA-N
Compound name
3-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.05652 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.06380 164.9
[M+Na]+ 314.04574 173.2
[M-H]- 290.04924 169.4
[M+NH4]+ 309.09034 180.9
[M+K]+ 330.01968 168.5
[M+H-H2O]+ 274.05378 158.6
[M+HCOO]- 336.05472 179.8
[M+CH3COO]- 350.07037 196.4
[M+Na-2H]- 312.03119 161.6
[M]+ 291.05597 166.8
[M]- 291.05707 166.8
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

No patent data available for this compound.