CID 72213768

4-isocyanato-4-methyloxane

Structural Information

Molecular Formula

C₇H₁₁NO₂

SMILES

CC1(CCOCC1)N=C=O

InChI

InChI=1S/C7H11NO2/c1-7(8-6-9)2-4-10-5-3-7/h2-5H2,1H3

InChIKey

KBQANCJFIWTXKP-UHFFFAOYSA-N

Compound name

4-isocyanato-4-methyloxane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 141.07898 Da
Monoisotopic Mass: 1.6
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]+	142.08626	129.5
[M+Na]+	164.06820	140.0
[M+NH4]+	159.11280	139.4
[M+K]+	180.04214	132.5
[M-H]-	140.07170	133.0
[M+Na-2H]-	162.05365	136.3
[M]+	141.07843	131.9
[M]-	141.07953	131.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe