CID 3054663

Brn 3005391

Structural Information

Molecular Formula
C21H25ClO3
SMILES
CCC(C)(C(=O)OCC)OC1=C(C=C(C=C1)CC2=CC=C(C=C2)Cl)C
InChI
InChI=1S/C21H25ClO3/c1-5-21(4,20(23)24-6-2)25-19-12-9-17(13-15(19)3)14-16-7-10-18(22)11-8-16/h7-13H,5-6,14H2,1-4H3
InChIKey
FBHCVHMWUZIFGO-UHFFFAOYSA-N
Compound name
ethyl 2-[4-[(4-chlorophenyl)methyl]-2-methylphenoxy]-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.14923 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.15651 186.7
[M+Na]+ 383.13845 201.2
[M+NH4]+ 378.18305 194.2
[M+K]+ 399.11239 193.0
[M-H]- 359.14195 190.3
[M+Na-2H]- 381.12390 194.2
[M]+ 360.14868 190.3
[M]- 360.14978 190.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.