CID 3007758

Chembl167724

Structural Information

Molecular Formula
C18H21ClO3S
SMILES
CCOC(=O)C1=CC=C(C=C1)OCCCCCC2=CC=C(S2)Cl
InChI
InChI=1S/C18H21ClO3S/c1-2-21-18(20)14-7-9-15(10-8-14)22-13-5-3-4-6-16-11-12-17(19)23-16/h7-12H,2-6,13H2,1H3
InChIKey
AJGNYXAZODQRCX-UHFFFAOYSA-N
Compound name
ethyl 4-[5-(5-chlorothiophen-2-yl)pentoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.09 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.09728 183.4
[M+Na]+ 375.07922 191.0
[M-H]- 351.08272 190.1
[M+NH4]+ 370.12382 199.9
[M+K]+ 391.05316 185.4
[M+H-H2O]+ 335.08726 177.0
[M+HCOO]- 397.08820 197.5
[M+CH3COO]- 411.10385 208.7
[M+Na-2H]- 373.06467 181.0
[M]+ 352.08945 192.8
[M]- 352.09055 192.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.