CID 103296

65152-09-2

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₃S₃

SMILES

CN1CCSC1=CC=C2C(=O)N(C(=S)S2)CC(=O)O

InChI

InChI=1S/C11H12N2O3S3/c1-12-4-5-18-8(12)3-2-7-10(16)13(6-9(14)15)11(17)19-7/h2-3H,4-6H2,1H3,(H,14,15)

InChIKey

AMSAICQWZZDCEM-UHFFFAOYSA-N

Compound name

2-[5-[2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 6
References: 14
Patents: 316.001 Da
Monoisotopic Mass: 2.0
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]+	317.008276	171.8
[M+Na]+	338.990218	180.2
[M-H]-	314.993724	173.9
[M+NH4]+	334.034823	187.4
[M+K]+	354.964158	173.3
[M+H-H2O]+	298.998260	167.7
[M+HCOO]-	360.999201	173.4
[M+CH3COO]-	375.014851	197.6
[M+Na-2H]-	336.975666	163.6
[M]+	316.00045142	170.3
[M]-	316.00154858	170.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe