CID 3054636

Brn 2009815

Structural Information

Molecular Formula
C19H21ClO3
SMILES
CCC(C(=O)OCC)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C19H21ClO3/c1-3-18(19(21)22-4-2)23-17-11-7-15(8-12-17)13-14-5-9-16(20)10-6-14/h5-12,18H,3-4,13H2,1-2H3
InChIKey
GVYVENYXEDSBFC-UHFFFAOYSA-N
Compound name
ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.11792 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.12520 177.3
[M+Na]+ 355.10714 184.1
[M-H]- 331.11064 183.6
[M+NH4]+ 350.15174 191.9
[M+K]+ 371.08108 179.3
[M+H-H2O]+ 315.11518 169.9
[M+HCOO]- 377.11612 194.4
[M+CH3COO]- 391.13177 209.1
[M+Na-2H]- 353.09259 178.4
[M]+ 332.11737 183.5
[M]- 332.11847 183.5
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.