CID 490093

Chembl346752

Structural Information

Molecular Formula
C16H15ClO4S
SMILES
C1=CC(=CC=C1C(=O)O)OCCCCC(=O)C2=CC=C(S2)Cl
InChI
InChI=1S/C16H15ClO4S/c17-15-9-8-14(22-15)13(18)3-1-2-10-21-12-6-4-11(5-7-12)16(19)20/h4-9H,1-3,10H2,(H,19,20)
InChIKey
GVXXQPATRCTCEJ-UHFFFAOYSA-N
Compound name
4-[5-(5-chlorothiophen-2-yl)-5-oxopentoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.03796 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.04524 176.1
[M+Na]+ 361.02718 183.7
[M-H]- 337.03068 181.9
[M+NH4]+ 356.07178 192.1
[M+K]+ 377.00112 178.3
[M+H-H2O]+ 321.03522 170.5
[M+HCOO]- 383.03616 188.8
[M+CH3COO]- 397.05181 203.1
[M+Na-2H]- 359.01263 173.7
[M]+ 338.03741 183.2
[M]- 338.03851 183.2
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.