CID 22128973

17686-44-1

Structural Information

Molecular Formula

C₉H₁₅NO₃

SMILES

CCCCOCCOC(=O)CC#N

InChI

InChI=1S/C9H15NO3/c1-2-3-6-12-7-8-13-9(11)4-5-10/h2-4,6-8H2,1H3

InChIKey

FNPBCBLPNJNGCZ-UHFFFAOYSA-N

Compound name

2-butoxyethyl 2-cyanoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 185.1052 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]+	186.112476	137.0
[M+Na]+	208.094418	145.0
[M-H]-	184.097924	137.5
[M+NH4]+	203.139023	155.1
[M+K]+	224.068358	145.0
[M+H-H2O]+	168.102460	125.3
[M+HCOO]-	230.103401	156.6
[M+CH3COO]-	244.119051	194.8
[M+Na-2H]-	206.079866	141.7
[M]+	185.10465142	137.1
[M]-	185.10574858	137.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe