CID 3007753

Chembl166106

Structural Information

Molecular Formula
C17H18O4S
SMILES
CC1=CC=C(S1)C(=O)CCCCOC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C17H18O4S/c1-12-5-10-16(22-12)15(18)4-2-3-11-21-14-8-6-13(7-9-14)17(19)20/h5-10H,2-4,11H2,1H3,(H,19,20)
InChIKey
MQOKCOGKMJJGEC-UHFFFAOYSA-N
Compound name
4-[5-(5-methylthiophen-2-yl)-5-oxopentoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.0926 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.09988 175.0
[M+Na]+ 341.08182 181.4
[M-H]- 317.08532 180.5
[M+NH4]+ 336.12642 190.8
[M+K]+ 357.05576 177.4
[M+H-H2O]+ 301.08986 168.2
[M+HCOO]- 363.09080 191.7
[M+CH3COO]- 377.10645 202.5
[M+Na-2H]- 339.06727 172.3
[M]+ 318.09205 180.3
[M]- 318.09315 180.3
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.