CID 76867

Ethyl (4-tert-butylphenoxy)acetate

Structural Information

Molecular Formula
C14H20O3
SMILES
CCOC(=O)COC1=CC=C(C=C1)C(C)(C)C
InChI
InChI=1S/C14H20O3/c1-5-16-13(15)10-17-12-8-6-11(7-9-12)14(2,3)4/h6-9H,5,10H2,1-4H3
InChIKey
XKOOVHYJLVRPNR-UHFFFAOYSA-N
Compound name
ethyl 2-(4-tert-butylphenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

236.14125 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.148526 155.0
[M+Na]+ 259.130468 161.8
[M-H]- 235.133974 158.6
[M+NH4]+ 254.175073 173.2
[M+K]+ 275.104408 160.7
[M+H-H2O]+ 219.138510 149.1
[M+HCOO]- 281.139451 176.3
[M+CH3COO]- 295.155101 192.6
[M+Na-2H]- 257.115916 159.5
[M]+ 236.14070142 159.6
[M]- 236.14179858 159.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe