CID 205808

Ethyl 2-(4-cyanophenoxy)-2-methylpropanoate

Structural Information

Molecular Formula
C13H15NO3
SMILES
CCOC(=O)C(C)(C)OC1=CC=C(C=C1)C#N
InChI
InChI=1S/C13H15NO3/c1-4-16-12(15)13(2,3)17-11-7-5-10(9-14)6-8-11/h5-8H,4H2,1-3H3
InChIKey
CXAFOUVBWLSQHX-UHFFFAOYSA-N
Compound name
ethyl 2-(4-cyanophenoxy)-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

233.1052 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.11248 154.8
[M+Na]+ 256.09442 163.9
[M-H]- 232.09792 158.1
[M+NH4]+ 251.13902 171.0
[M+K]+ 272.06836 161.9
[M+H-H2O]+ 216.10246 142.4
[M+HCOO]- 278.10340 173.0
[M+CH3COO]- 292.11905 202.6
[M+Na-2H]- 254.07987 159.1
[M]+ 233.10465 153.4
[M]- 233.10575 153.4
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