CID 3054670

Sgd 27-74

Structural Information

Molecular Formula
C18H19ClO3
SMILES
CCOC(=O)C(C)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C18H19ClO3/c1-3-21-18(20)13(2)22-17-10-6-15(7-11-17)12-14-4-8-16(19)9-5-14/h4-11,13H,3,12H2,1-2H3
InChIKey
FQHOIQKIIWSQPG-UHFFFAOYSA-N
Compound name
ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

318.10226 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.10954 172.6
[M+Na]+ 341.09148 179.8
[M-H]- 317.09498 179.0
[M+NH4]+ 336.13608 187.8
[M+K]+ 357.06542 175.3
[M+H-H2O]+ 301.09952 165.4
[M+HCOO]- 363.10046 190.0
[M+CH3COO]- 377.11611 206.2
[M+Na-2H]- 339.07693 174.3
[M]+ 318.10171 178.5
[M]- 318.10281 178.5
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