CID 514088

Chembl3248955

Structural Information

Molecular Formula

C₂₁H₃₁ClO₄

SMILES

CCC(=O)C(CCCCCCCOC1=C(C=C(C=C1)OC)Cl)C(=O)CC

InChI

InChI=1S/C21H31ClO4/c1-4-19(23)17(20(24)5-2)11-9-7-6-8-10-14-26-21-13-12-16(25-3)15-18(21)22/h12-13,15,17H,4-11,14H2,1-3H3

InChIKey

GCQBDXAKIJERAO-UHFFFAOYSA-N

Compound name

4-[7-(2-chloro-4-methoxyphenoxy)heptyl]heptane-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 382.1911 Da
Monoisotopic Mass: 5.7
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]+	383.19838	193.2
[M+Na]+	405.18032	197.8
[M-H]-	381.18382	195.4
[M+NH4]+	400.22492	206.0
[M+K]+	421.15426	193.4
[M+H-H2O]+	365.18836	186.4
[M+HCOO]-	427.18930	207.6
[M+CH3COO]-	441.20495	221.9
[M+Na-2H]-	403.16577	189.8
[M]+	382.19055	203.0
[M]-	382.19165	203.0

Literature stripe

literature stripe

Patent stripe

patents stripe