CID 3054659

Brn 3006079

Structural Information

Molecular Formula

C₂₂H₂₇ClO₃

SMILES

CCC(C)OC(=O)C(C)(CC)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl

InChI

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

InChIKey

ZRWOHVLTCDZSJE-UHFFFAOYSA-N

Compound name

butan-2-yl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 374.1649 Da
Monoisotopic Mass: 6.8
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	190.5
[M+Na]+	397.154118	196.3
[M-H]-	373.157624	196.5
[M+NH4]+	392.198723	203.5
[M+K]+	413.128058	191.5
[M+H-H2O]+	357.162160	183.0
[M+HCOO]-	419.163101	204.9
[M+CH3COO]-	433.178751	218.4
[M+Na-2H]-	395.139566	190.9
[M]+	374.16435142	197.3
[M]-	374.16544858	197.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.