CID 51338

Sgd 82-76

Structural Information

Molecular Formula

C₂₂H₂₇ClO₃

SMILES

CCCCC(C)(C(=O)OCC)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl

InChI

InChI=1S/C22H27ClO3/c1-4-6-15-22(3,21(24)25-5-2)26-20-13-9-18(10-14-20)16-17-7-11-19(23)12-8-17/h7-14H,4-6,15-16H2,1-3H3

InChIKey

URKWPFOAXJPSNZ-UHFFFAOYSA-N

Compound name

ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylhexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 374.1649 Da
Monoisotopic Mass: 6.7
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]+	375.172176	191.5
[M+Na]+	397.154118	197.6
[M-H]-	373.157624	197.4
[M+NH4]+	392.198723	204.5
[M+K]+	413.128058	192.2
[M+H-H2O]+	357.162160	183.7
[M+HCOO]-	419.163101	206.8
[M+CH3COO]-	433.178751	217.5
[M+Na-2H]-	395.139566	193.0
[M]+	374.16435142	198.8
[M]-	374.16544858	198.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe