CID 62395563

Ethyl 2-(3-cyanophenyl)-2-methylpropanoate

Structural Information

Molecular Formula
C13H15NO2
SMILES
CCOC(=O)C(C)(C)C1=CC=CC(=C1)C#N
InChI
InChI=1S/C13H15NO2/c1-4-16-12(15)13(2,3)11-7-5-6-10(8-11)9-14/h5-8H,4H2,1-3H3
InChIKey
XQVYPZKYLFMKDV-UHFFFAOYSA-N
Compound name
ethyl 2-(3-cyanophenyl)-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

217.11028 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.11756 152.5
[M+Na]+ 240.09950 161.7
[M-H]- 216.10300 155.8
[M+NH4]+ 235.14410 169.4
[M+K]+ 256.07344 159.1
[M+H-H2O]+ 200.10754 140.3
[M+HCOO]- 262.10848 170.5
[M+CH3COO]- 276.12413 200.8
[M+Na-2H]- 238.08495 156.7
[M]+ 217.10973 149.8
[M]- 217.11083 149.8
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