CID 11229461

2-phenyl-2-ethyl-2-cyanoacetic acid methyl ester

Structural Information

Molecular Formula
C12H13NO2
SMILES
CCC(C#N)(C1=CC=CC=C1)C(=O)OC
InChI
InChI=1S/C12H13NO2/c1-3-12(9-13,11(14)15-2)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKey
QCQKFMJKGAXAMV-UHFFFAOYSA-N
Compound name
methyl 2-cyano-2-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

203.09464 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.101916 149.3
[M+Na]+ 226.083858 158.1
[M-H]- 202.087364 152.4
[M+NH4]+ 221.128463 166.4
[M+K]+ 242.057798 155.6
[M+H-H2O]+ 186.091900 137.0
[M+HCOO]- 248.092841 167.6
[M+CH3COO]- 262.108491 197.1
[M+Na-2H]- 224.069306 154.5
[M]+ 203.09409142 145.9
[M]- 203.09518858 145.9
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

No patent data available for this compound.