CID 3054658

Brn 3002401

Structural Information

Molecular Formula

C₂₁H₂₅ClO₃

SMILES

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

InChI

InChI=1S/C21H25ClO3/c1-5-21(4,20(23)24-15(2)3)25-19-12-8-17(9-13-19)14-16-6-10-18(22)11-7-16/h6-13,15H,5,14H2,1-4H3

InChIKey

GVEPNLRCNPVGRY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 360.14923 Da
Monoisotopic Mass: 6.3
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]+	361.156506	185.7
[M+Na]+	383.138448	192.0
[M-H]-	359.141954	192.0
[M+NH4]+	378.183053	199.4
[M+K]+	399.112388	187.5
[M+H-H2O]+	343.146490	178.5
[M+HCOO]-	405.147431	200.5
[M+CH3COO]-	419.163081	215.5
[M+Na-2H]-	381.123896	186.8
[M]+	360.14868142	192.3
[M]-	360.14977858	192.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe