CID 514078

Chembl3248941

Structural Information

Molecular Formula

C₂₁H₃₁ClO₅

SMILES

CCC(=O)C(CCCCCCOC1=C(C=C(C=C1)OCCO)Cl)C(=O)CC

InChI

InChI=1S/C21H31ClO5/c1-3-19(24)17(20(25)4-2)9-7-5-6-8-13-27-21-11-10-16(15-18(21)22)26-14-12-23/h10-11,15,17,23H,3-9,12-14H2,1-2H3

InChIKey

LHZGFOYRRKFRDE-UHFFFAOYSA-N

Compound name

4-[6-[2-chloro-4-(2-hydroxyethoxy)phenoxy]hexyl]heptane-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 398.186 Da
Monoisotopic Mass: 4.5
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]+	399.19328	195.8
[M+Na]+	421.17522	199.7
[M-H]-	397.17872	196.6
[M+NH4]+	416.21982	207.1
[M+K]+	437.14916	195.3
[M+H-H2O]+	381.18326	189.1
[M+HCOO]-	443.18420	208.9
[M+CH3COO]-	457.19985	221.5
[M+Na-2H]-	419.16067	192.0
[M]+	398.18545	205.1
[M]-	398.18655	205.1

Literature stripe

literature stripe

Patent stripe

patents stripe