CID 2442362

Tert-butyl 2-(4-cyanophenoxy)acetate

Structural Information

Molecular Formula
C13H15NO3
SMILES
CC(C)(C)OC(=O)COC1=CC=C(C=C1)C#N
InChI
InChI=1S/C13H15NO3/c1-13(2,3)17-12(15)9-16-11-6-4-10(8-14)5-7-11/h4-7H,9H2,1-3H3
InChIKey
CJXDECGJSGYAQU-UHFFFAOYSA-N
Compound name
tert-butyl 2-(4-cyanophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

233.1052 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.11248 155.1
[M+Na]+ 256.09442 164.3
[M-H]- 232.09792 158.5
[M+NH4]+ 251.13902 171.4
[M+K]+ 272.06836 162.3
[M+H-H2O]+ 216.10246 142.8
[M+HCOO]- 278.10340 173.3
[M+CH3COO]- 292.11905 202.0
[M+Na-2H]- 254.07987 159.5
[M]+ 233.10465 153.7
[M]- 233.10575 153.7
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