CID 250114

Ethyl 2-cyano-2-phenylbutanoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

217.11028 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.117556 153.3
[M+Na]+ 240.099498 161.7
[M-H]- 216.103004 156.3
[M+NH4]+ 235.144103 169.9
[M+K]+ 256.073438 159.0
[M+H-H2O]+ 200.107540 140.9
[M+HCOO]- 262.108481 171.3
[M+CH3COO]- 276.124131 199.8
[M+Na-2H]- 238.084946 158.1
[M]+ 217.10973142 150.3
[M]- 217.11082858 150.3
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