CID 3054671

Brn 2998644

Structural Information

Molecular Formula
C20H23ClO3
SMILES
CC(C)COC(=O)C(C)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C20H23ClO3/c1-14(2)13-23-20(22)15(3)24-19-10-6-17(7-11-19)12-16-4-8-18(21)9-5-16/h4-11,14-15H,12-13H2,1-3H3
InChIKey
NCQPUEYKSNKYHJ-UHFFFAOYSA-N
Compound name
2-methylpropyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.13358 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.140856 181.4
[M+Na]+ 369.122798 187.4
[M-H]- 345.126304 187.5
[M+NH4]+ 364.167403 195.3
[M+K]+ 385.096738 183.0
[M+H-H2O]+ 329.130840 173.9
[M+HCOO]- 391.131781 197.1
[M+CH3COO]- 405.147431 213.0
[M+Na-2H]- 367.108246 180.8
[M]+ 346.13303142 187.4
[M]- 346.13412858 187.4
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.