CID 3631192

2-[(4-formyl-2-methoxyphenoxy)methyl]benzonitrile

Structural Information

Molecular Formula

C₁₆H₁₃NO₃

SMILES

COC1=C(C=CC(=C1)C=O)OCC2=CC=CC=C2C#N

InChI

InChI=1S/C16H13NO3/c1-19-16-8-12(10-18)6-7-15(16)20-11-14-5-3-2-4-13(14)9-17/h2-8,10H,11H2,1H3

InChIKey

CCYUZGIJWLMYNR-UHFFFAOYSA-N

Compound name

2-[(4-formyl-2-methoxyphenoxy)methyl]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 267.08954 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]+	268.096816	161.4
[M+Na]+	290.078758	172.3
[M-H]-	266.082264	167.1
[M+NH4]+	285.123363	176.2
[M+K]+	306.052698	167.2
[M+H-H2O]+	250.086800	147.4
[M+HCOO]-	312.087741	182.1
[M+CH3COO]-	326.103391	208.4
[M+Na-2H]-	288.064206	165.5
[M]+	267.08899142	160.1
[M]-	267.09008858	160.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe