CID 10489807

99470-01-6

Structural Information

Molecular Formula

C₁₃H₁₅NO₃

SMILES

CCOC1=C(C=CC(=C1)CC#N)C(=O)OCC

InChI

InChI=1S/C13H15NO3/c1-3-16-12-9-10(7-8-14)5-6-11(12)13(15)17-4-2/h5-6,9H,3-4,7H2,1-2H3

InChIKey

SWWOAPXYEOXWIA-UHFFFAOYSA-N

Compound name

ethyl 4-(cyanomethyl)-2-ethoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 233.1052 Da
Monoisotopic Mass: 2.1
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]+	234.11248	150.9
[M+Na]+	256.09442	160.5
[M-H]-	232.09792	154.3
[M+NH4]+	251.13902	167.3
[M+K]+	272.06836	158.1
[M+H-H2O]+	216.10246	138.2
[M+HCOO]-	278.10340	170.6
[M+CH3COO]-	292.11905	203.4
[M+Na-2H]-	254.07987	154.3
[M]+	233.10465	150.4
[M]-	233.10575	150.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe