CID 45158

Butyl selenocyanoacetate

Structural Information

Molecular Formula

C₇H₁₁NO₂Se

SMILES

CCCCOC(=O)C[Se]C#N

InChI

InChI=1S/C7H11NO2Se/c1-2-3-4-10-7(9)5-11-6-8/h2-5H2,1H3

InChIKey

MQIZVJNTYOXPPF-UHFFFAOYSA-N

Compound name

butyl 2-selenocyanatoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 220.9955 Da
Monoisotopic Mass: None
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]+	222.00278	142.3
[M+Na]+	243.98472	150.4
[M-H]-	219.98822	142.6
[M+NH4]+	239.02932	160.9
[M+K]+	259.95866	149.8
[M+H-H2O]+	203.99276	130.4
[M+HCOO]-	265.99370	161.4
[M+CH3COO]-	280.00935	192.4
[M+Na-2H]-	241.97017	146.3
[M]+	220.99495	140.8
[M]-	220.99605	140.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.