CID 105427425

1-isocyanato-2-methoxybutane

Structural Information

Molecular Formula

C₆H₁₁NO₂

SMILES

CCC(CN=C=O)OC

InChI

InChI=1S/C6H11NO2/c1-3-6(9-2)4-7-5-8/h6H,3-4H2,1-2H3

InChIKey

FYVFEVZBFFPBNZ-UHFFFAOYSA-N

Compound name

1-isocyanato-2-methoxybutane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 129.07898 Da
Monoisotopic Mass: 1.8
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]+	130.08626	125.7
[M+Na]+	152.06820	132.9
[M-H]-	128.07170	127.5
[M+NH4]+	147.11280	148.3
[M+K]+	168.04214	133.8
[M+H-H2O]+	112.07624	120.7
[M+HCOO]-	174.07718	152.0
[M+CH3COO]-	188.09283	176.9
[M+Na-2H]-	150.05365	132.4
[M]+	129.07843	128.9
[M]-	129.07953	128.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.