CID 11229461

24131-07-5

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

1
Annotation Hits: 0
References: 0
Patents: 203.09464 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	204.10192	146.9
[M+Na]+	226.08386	157.9
[M+NH4]+	221.12846	151.1
[M+K]+	242.05780	149.4
[M-H]-	202.08736	140.7
[M+Na-2H]-	224.06931	150.5
[M]+	203.09409	145.9
[M]-	203.09519	145.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.