CID 1506457

272792-14-0

Structural Information

Molecular Formula

C₁₀H₉NO₃

SMILES

COC(=O)COC1=CC=C(C=C1)C#N

InChI

InChI=1S/C10H9NO3/c1-13-10(12)7-14-9-4-2-8(6-11)3-5-9/h2-5H,7H2,1H3

InChIKey

MAVSETCJUQQWBN-UHFFFAOYSA-N

Compound name

methyl 2-(4-cyanophenoxy)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 191.05824 Da
Monoisotopic Mass: 1.1
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]+	192.065516	139.5
[M+Na]+	214.047458	149.5
[M-H]-	190.050964	142.9
[M+NH4]+	209.092063	157.2
[M+K]+	230.021398	147.6
[M+H-H2O]+	174.055500	127.1
[M+HCOO]-	236.056441	160.1
[M+CH3COO]-	250.072091	194.2
[M+Na-2H]-	212.032906	144.9
[M]+	191.05769142	137.6
[M]-	191.05878858	137.6

Literature stripe

literature stripe

Patent stripe

patents stripe