CID 120119

29052-10-6

Structural Information

Molecular Formula

C₁₁H₁₁NO₂

SMILES

CCCC(=O)OC1=CC=C(C=C1)C#N

InChI

InChI=1S/C11H11NO2/c1-2-3-11(13)14-10-6-4-9(8-12)5-7-10/h4-7H,2-3H2,1H3

InChIKey

UQWSXHNINZRCTC-UHFFFAOYSA-N

Compound name

(4-cyanophenyl) butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 189.07898 Da
Monoisotopic Mass: 2.2
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]+	190.086256	141.3
[M+Na]+	212.068198	151.1
[M-H]-	188.071704	144.7
[M+NH4]+	207.112803	159.2
[M+K]+	228.042138	148.4
[M+H-H2O]+	172.076240	129.0
[M+HCOO]-	234.077181	161.4
[M+CH3COO]-	248.092831	195.1
[M+Na-2H]-	210.053646	146.2
[M]+	189.07843142	138.5
[M]-	189.07952858	138.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe