CID 542339

32804-79-8

Structural Information

Molecular Formula

C₇H₁₁NO₃

SMILES

CC(COC)OC(=O)CC#N

InChI

InChI=1S/C7H11NO3/c1-6(5-10-2)11-7(9)3-4-8/h6H,3,5H2,1-2H3

InChIKey

JUTDWYGWGYSOSZ-UHFFFAOYSA-N

Compound name

1-methoxypropan-2-yl 2-cyanoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 182
Patents: 157.0739 Da
Monoisotopic Mass: 0.3
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	130.3
[M+Na]+	180.063118	138.8
[M-H]-	156.066624	131.2
[M+NH4]+	175.107723	149.3
[M+K]+	196.037058	139.7
[M+H-H2O]+	140.071160	119.0
[M+HCOO]-	202.072101	149.6
[M+CH3COO]-	216.087751	190.1
[M+Na-2H]-	178.048566	134.7
[M]+	157.07335142	129.0
[M]-	157.07444858	129.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe