CID 122967

2-ethoxyethyl cyanoacetate

Structural Information

Molecular Formula

C₇H₁₁NO₃

SMILES

CCOCCOC(=O)CC#N

InChI

InChI=1S/C7H11NO3/c1-2-10-5-6-11-7(9)3-4-8/h2-3,5-6H2,1H3

InChIKey

UMCLCZMPTREESK-UHFFFAOYSA-N

Compound name

2-ethoxyethyl 2-cyanoacetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 318
Patents: 157.0739 Da
Monoisotopic Mass: 0.2
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]+	158.081176	129.0
[M+Na]+	180.063118	137.8
[M-H]-	156.066624	129.8
[M+NH4]+	175.107723	148.1
[M+K]+	196.037058	138.2
[M+H-H2O]+	140.071160	117.7
[M+HCOO]-	202.072101	149.2
[M+CH3COO]-	216.087751	189.4
[M+Na-2H]-	178.048566	134.6
[M]+	157.07335142	128.4
[M]-	157.07444858	128.4

Literature stripe

literature stripe

Patent stripe

patents stripe