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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.04784 153.7
[M+Na]+ 279.02978 160.8
[M-H]- 255.03328 155.6
[M+NH4]+ 274.07438 172.1
[M+K]+ 295.00372 156.9
[M+H-H2O]+ 239.03782 149.9
[M+HCOO]- 301.03876 165.9
[M+CH3COO]- 315.05441 181.3
[M+Na-2H]- 277.01523 153.4
[M]+ 256.04001 152.4
[M]- 256.04111 152.4
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

No patent data available for this compound.