CID 643285

4-(1-oxopropoxy)benzonitrile

Structural Information

Molecular Formula

C₁₀H₉NO₂

SMILES

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

InChI

InChI=1S/C10H9NO2/c1-2-10(12)13-9-5-3-8(7-11)4-6-9/h3-6H,2H2,1H3

InChIKey

FVOSOTJKWPDYBK-UHFFFAOYSA-N

Compound name

(4-cyanophenyl) propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 175.06332 Da
Monoisotopic Mass: 1.9
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]+	176.070596	137.3
[M+Na]+	198.052538	147.4
[M-H]-	174.056044	140.8
[M+NH4]+	193.097143	155.6
[M+K]+	214.026478	144.9
[M+H-H2O]+	158.060580	125.1
[M+HCOO]-	220.061521	157.6
[M+CH3COO]-	234.077171	192.4
[M+Na-2H]-	196.037986	142.6
[M]+	175.06277142	134.1
[M]-	175.06386858	134.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe