CID 134391948

Chembl4570444

Structural Information

Molecular Formula
C15H16O5S
SMILES
C[C@@H](CC(=O)C1=CC2=CC(=C(C=C2S1)OC)OC)C(=O)O
InChI
InChI=1S/C15H16O5S/c1-8(15(17)18)4-10(16)14-6-9-5-11(19-2)12(20-3)7-13(9)21-14/h5-8H,4H2,1-3H3,(H,17,18)/t8-/m0/s1
InChIKey
WBHPMBQELUEIIV-QMMMGPOBSA-N
Compound name
(2S)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

34
Patents

308.07184 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.07912 168.7
[M+Na]+ 331.06106 177.1
[M-H]- 307.06456 172.7
[M+NH4]+ 326.10566 186.4
[M+K]+ 347.03500 174.7
[M+H-H2O]+ 291.06910 163.3
[M+HCOO]- 353.07004 184.8
[M+CH3COO]- 367.08569 202.4
[M+Na-2H]- 329.04651 167.3
[M]+ 308.07129 177.4
[M]- 308.07239 177.4
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

patents stripe