CID 3065915

Brn 6738606

Structural Information

Molecular Formula
C17H18O4S
SMILES
CCCCC(C1=C(C=CC(=C1)C(=O)C2=CC=CS2)O)C(=O)O
InChI
InChI=1S/C17H18O4S/c1-2-3-5-12(17(20)21)13-10-11(7-8-14(13)18)16(19)15-6-4-9-22-15/h4,6-10,12,18H,2-3,5H2,1H3,(H,20,21)
InChIKey
SOWIYMJTFZOWRV-UHFFFAOYSA-N
Compound name
2-[2-hydroxy-5-(thiophene-2-carbonyl)phenyl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.0926 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.09988 175.0
[M+Na]+ 341.08182 180.6
[M-H]- 317.08532 179.2
[M+NH4]+ 336.12642 190.0
[M+K]+ 357.05576 176.3
[M+H-H2O]+ 301.08986 168.7
[M+HCOO]- 363.09080 189.2
[M+CH3COO]- 377.10645 201.0
[M+Na-2H]- 339.06727 170.9
[M]+ 318.09205 177.9
[M]- 318.09315 177.9
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.