CID 582562

Methyl 2-cyano-2-methyl-2-phenylacetate

Structural Information

Molecular Formula

C₁₁H₁₁NO₂

SMILES

CC(C#N)(C1=CC=CC=C1)C(=O)OC

InChI

InChI=1S/C11H11NO2/c1-11(8-12,10(13)14-2)9-6-4-3-5-7-9/h3-7H,1-2H3

InChIKey

WYFPWLHRPZDLMF-UHFFFAOYSA-N

Compound name

methyl 2-cyano-2-phenylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 189.07898 Da
Monoisotopic Mass: 2.1
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]+	190.08626	145.2
[M+Na]+	212.06820	154.4
[M-H]-	188.07170	148.5
[M+NH4]+	207.11280	162.8
[M+K]+	228.04214	152.1
[M+H-H2O]+	172.07624	133.1
[M+HCOO]-	234.07718	163.8
[M+CH3COO]-	248.09283	194.4
[M+Na-2H]-	210.05365	151.0
[M]+	189.07843	141.5
[M]-	189.07953	141.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe