CID 24229748

934570-48-6

Structural Information

Molecular Formula

C₇H₁₁NO₂

SMILES

C1COCCC1CN=C=O

InChI

InChI=1S/C7H11NO2/c9-6-8-5-7-1-3-10-4-2-7/h7H,1-5H2

InChIKey

XCDQATXIFBTOMP-UHFFFAOYSA-N

Compound name

4-(isocyanatomethyl)oxane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
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]+	142.086256	127.6
[M+Na]+	164.068198	133.0
[M-H]-	140.071704	132.5
[M+NH4]+	159.112803	147.9
[M+K]+	180.042138	133.9
[M+H-H2O]+	124.076240	121.7
[M+HCOO]-	186.077181	151.0
[M+CH3COO]-	200.092831	175.4
[M+Na-2H]-	162.053646	135.8
[M]+	141.07843142	125.7
[M]-	141.07952858	125.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe