CID 6480948

Chembl188158

Structural Information

Molecular Formula

C₁₁H₁₂O₅S

SMILES

C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)C2=CSC=C2)O)O

InChI

InChI=1S/C11H12O5S/c12-8-4-11(16,10(14)15)3-7(9(8)13)6-1-2-17-5-6/h1-3,5,8-9,12-13,16H,4H2,(H,14,15)/t8-,9-,11+/m1/s1

InChIKey

GBDBAYKVUXPELE-KKZNHRDASA-N

Compound name

(1R,4R,5R)-1,4,5-trihydroxy-3-thiophen-3-ylcyclohex-2-ene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 256.04056 Da
Monoisotopic Mass: -0.7
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]+	257.047836	153.7
[M+Na]+	279.029778	160.8
[M-H]-	255.033284	155.6
[M+NH4]+	274.074383	172.1
[M+K]+	295.003718	156.9
[M+H-H2O]+	239.037820	149.9
[M+HCOO]-	301.038761	165.9
[M+CH3COO]-	315.054411	181.3
[M+Na-2H]-	277.015226	153.4
[M]+	256.04001142	152.4
[M]-	256.04110858	152.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.