CID 366908

78654-98-5

Structural Information

Molecular Formula

C₇H₁₁NO₂

SMILES

CC1=NC(C(=O)O1)C(C)C

InChI

InChI=1S/C7H11NO2/c1-4(2)6-7(9)10-5(3)8-6/h4,6H,1-3H3

InChIKey

VSYHWTNTZROWMJ-UHFFFAOYSA-N

Compound name

2-methyl-4-propan-2-yl-4H-1,3-oxazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 141.07898 Da
Monoisotopic Mass: 1.1
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	127.1
[M+Na]+	164.06820	136.2
[M-H]-	140.07170	130.5
[M+NH4]+	159.11280	148.4
[M+K]+	180.04214	137.0
[M+H-H2O]+	124.07624	121.9
[M+HCOO]-	186.07718	149.1
[M+CH3COO]-	200.09283	174.6
[M+Na-2H]-	162.05365	131.5
[M]+	141.07843	129.0
[M]-	141.07953	129.0

Literature stripe

literature stripe

Patent stripe

patents stripe