CID 59913

Tibenelast

Structural Information

Molecular Formula
C13H14O4S
SMILES
CCOC1=C(C=C2C(=C1)C=C(S2)C(=O)O)OCC
InChI
InChI=1S/C13H14O4S/c1-3-16-9-5-8-6-12(13(14)15)18-11(8)7-10(9)17-4-2/h5-7H,3-4H2,1-2H3,(H,14,15)
InChIKey
PDUXMHXBBXXJFQ-UHFFFAOYSA-N
Compound name
5,6-diethoxy-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1129
Patents

266.06128 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.06856 157.1
[M+Na]+ 289.05050 167.2
[M-H]- 265.05400 161.4
[M+NH4]+ 284.09510 177.0
[M+K]+ 305.02444 164.0
[M+H-H2O]+ 249.05854 152.0
[M+HCOO]- 311.05948 175.8
[M+CH3COO]- 325.07513 193.3
[M+Na-2H]- 287.03595 158.7
[M]+ 266.06073 165.7
[M]- 266.06183 165.7
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