CID 490095

Chembl154561

Structural Information

Molecular Formula
C16H17ClO3S
SMILES
C1=CC(=CC=C1C(=O)O)OCCCCCC2=CC=C(S2)Cl
InChI
InChI=1S/C16H17ClO3S/c17-15-10-9-14(21-15)4-2-1-3-11-20-13-7-5-12(6-8-13)16(18)19/h5-10H,1-4,11H2,(H,18,19)
InChIKey
NKVXEYRXMLRBOO-UHFFFAOYSA-N
Compound name
4-[5-(5-chlorothiophen-2-yl)pentoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.0587 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.06598 173.9
[M+Na]+ 347.04792 181.8
[M-H]- 323.05142 179.5
[M+NH4]+ 342.09252 190.7
[M+K]+ 363.02186 175.7
[M+H-H2O]+ 307.05596 168.1
[M+HCOO]- 369.05690 187.1
[M+CH3COO]- 383.07255 201.0
[M+Na-2H]- 345.03337 172.2
[M]+ 324.05815 180.8
[M]- 324.05925 180.8
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.