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]+ 361.156506 186.1
[M+Na]+ 383.138448 193.5
[M-H]- 359.141954 192.6
[M+NH4]+ 378.183053 200.0
[M+K]+ 399.112388 188.5
[M+H-H2O]+ 343.146490 178.8
[M+HCOO]- 405.147431 201.8
[M+CH3COO]- 419.163081 215.8
[M+Na-2H]- 381.123896 187.5
[M]+ 360.14868142 193.5
[M]- 360.14977858 193.5
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.