CID 3054664

Sgd 303-75

Structural Information

Molecular Formula
C21H25ClO3
SMILES
CCC(C)(C(=O)OCC)OC1=CC(=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(15(3)13-19)14-16-7-10-18(22)11-8-16/h7-13H,5-6,14H2,1-4H3
InChIKey
XBCGCGQBECXVEL-UHFFFAOYSA-N
Compound name
ethyl 2-[4-[(4-chlorophenyl)methyl]-3-methylphenoxy]-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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 186.1
[M+Na]+ 383.13845 193.5
[M-H]- 359.14195 192.6
[M+NH4]+ 378.18305 200.0
[M+K]+ 399.11239 188.5
[M+H-H2O]+ 343.14649 178.8
[M+HCOO]- 405.14743 201.8
[M+CH3COO]- 419.16308 215.8
[M+Na-2H]- 381.12390 187.5
[M]+ 360.14868 193.5
[M]- 360.14978 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

patents stripe