CID 135602779

22067-71-6

Structural Information

Molecular Formula

C₁₂H₁₁N₃O₄S

SMILES

C1=CC=C(C(=C1)/C=N/N=C\2/NC(=O)C(S2)CC(=O)O)O

InChI

InChI=1S/C12H11N3O4S/c16-8-4-2-1-3-7(8)6-13-15-12-14-11(19)9(20-12)5-10(17)18/h1-4,6,9,16H,5H2,(H,17,18)(H,14,15,19)/b13-6+

InChIKey

PFMCDFGTSNAOGO-AWNIVKPZSA-N

Compound name

2-[(2Z)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 293.04703 Da
Monoisotopic Mass: 1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	294.054306	163.5
[M+Na]+	316.036248	169.9
[M-H]-	292.039754	167.7
[M+NH4]+	311.080853	178.3
[M+K]+	332.010188	165.4
[M+H-H2O]+	276.044290	156.2
[M+HCOO]-	338.045231	181.0
[M+CH3COO]-	352.060881	199.0
[M+Na-2H]-	314.021696	163.3
[M]+	293.04648142	162.6
[M]-	293.04757858	162.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.