CID 99001

Dtxsid501282680

Structural Information

Molecular Formula

C₁₄H₁₇NO₂

SMILES

CCOC(=O)CCC(C)(C#N)C1=CC=CC=C1

InChI

InChI=1S/C14H17NO2/c1-3-17-13(16)9-10-14(2,11-15)12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3

InChIKey

PNOOWJWGNVEQPV-UHFFFAOYSA-N

Compound name

ethyl 4-cyano-4-phenylpentanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 7
Patents: 231.12593 Da
Monoisotopic Mass: 2.5
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]+	232.133206	157.4
[M+Na]+	254.115148	165.4
[M-H]-	230.118654	160.1
[M+NH4]+	249.159753	173.4
[M+K]+	270.089088	162.4
[M+H-H2O]+	214.123190	144.7
[M+HCOO]-	276.124131	175.0
[M+CH3COO]-	290.139781	202.5
[M+Na-2H]-	252.100596	161.7
[M]+	231.12538142	154.6
[M]-	231.12647858	154.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe