CID 16726727

362703-30-8

Structural Information

Molecular Formula

C₈H₁₁NO₃

SMILES

COC(=O)C1(CCOCC1)C#N

InChI

InChI=1S/C8H11NO3/c1-11-7(10)8(6-9)2-4-12-5-3-8/h2-5H2,1H3

InChIKey

ZOCVBMSJKWEGQO-UHFFFAOYSA-N

Compound name

methyl 4-cyanooxane-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 69
Patents: 169.0739 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]+	170.08118	132.1
[M+Na]+	192.06312	140.6
[M-H]-	168.06662	135.8
[M+NH4]+	187.10772	151.0
[M+K]+	208.03706	140.1
[M+H-H2O]+	152.07116	120.8
[M+HCOO]-	214.07210	148.8
[M+CH3COO]-	228.08775	188.4
[M+Na-2H]-	190.04857	138.9
[M]+	169.07335	126.5
[M]-	169.07445	126.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe