CID 490091

Chembl152329

Structural Information

Molecular Formula

C₁₈H₁₉ClO₄S

SMILES

CCOC(=O)C1=CC=C(C=C1)OCCCCC(=O)C2=CC=C(S2)Cl

InChI

InChI=1S/C18H19ClO4S/c1-2-22-18(21)13-6-8-14(9-7-13)23-12-4-3-5-15(20)16-10-11-17(19)24-16/h6-11H,2-5,12H2,1H3

InChIKey

AURWKRABGYYBMY-UHFFFAOYSA-N

Compound name

ethyl 4-[5-(5-chlorothiophen-2-yl)-5-oxopentoxy]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 366.06924 Da
Monoisotopic Mass: 5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	367.07652	185.6
[M+Na]+	389.05846	192.9
[M-H]-	365.06196	192.5
[M+NH4]+	384.10306	201.3
[M+K]+	405.03240	187.8
[M+H-H2O]+	349.06650	179.3
[M+HCOO]-	411.06744	199.1
[M+CH3COO]-	425.08309	210.8
[M+Na-2H]-	387.04391	182.5
[M]+	366.06869	195.2
[M]-	366.06979	195.2

Literature stripe

literature stripe

Patent stripe

patents stripe