CID 286134

14132-45-7

Structural Information

Molecular Formula

C₉H₁₁NO₄

SMILES

COC(=O)C1CCC1(C#N)C(=O)OC

InChI

InChI=1S/C9H11NO4/c1-13-7(11)6-3-4-9(6,5-10)8(12)14-2/h6H,3-4H2,1-2H3

InChIKey

GUYYKGJNXQNTDR-UHFFFAOYSA-N

Compound name

dimethyl 1-cyanocyclobutane-1,2-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 197.0688 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]+	198.07608	137.2
[M+Na]+	220.05802	144.7
[M-H]-	196.06152	141.0
[M+NH4]+	215.10262	150.5
[M+K]+	236.03196	148.5
[M+H-H2O]+	180.06606	122.3
[M+HCOO]-	242.06700	154.5
[M+CH3COO]-	256.08265	197.6
[M+Na-2H]-	218.04347	140.8
[M]+	197.06825	142.8
[M]-	197.06935	142.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.