CID 11971072

90555-98-9

Structural Information

Molecular Formula

C₈H₁₃NO₃

SMILES

CCCC1(COC(=O)NC1=O)C

InChI

InChI=1S/C8H13NO3/c1-3-4-8(2)5-12-7(11)9-6(8)10/h3-5H2,1-2H3,(H,9,10,11)

InChIKey

DCLFMQJCQLBLLT-UHFFFAOYSA-N

Compound name

5-methyl-5-propyl-1,3-oxazinane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 171.08954 Da
Monoisotopic Mass: 1.3
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]+	172.096816	134.5
[M+Na]+	194.078758	142.2
[M-H]-	170.082264	136.0
[M+NH4]+	189.123363	153.8
[M+K]+	210.052698	141.8
[M+H-H2O]+	154.086800	129.5
[M+HCOO]-	216.087741	152.4
[M+CH3COO]-	230.103391	175.6
[M+Na-2H]-	192.064206	140.7
[M]+	171.08899142	133.1
[M]-	171.09008858	133.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe