CID 13681226

29879-46-7

Structural Information

Molecular Formula

C₇H₁₁NO₂

SMILES

CC1=C(C(=O)ON1)C(C)C

InChI

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

InChIKey

HBNVJFGCLQCKJO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 141.07898 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]+	142.086256	126.7
[M+Na]+	164.068198	136.4
[M-H]-	140.071704	129.1
[M+NH4]+	159.112803	147.3
[M+K]+	180.042138	135.9
[M+H-H2O]+	124.076240	121.6
[M+HCOO]-	186.077181	148.5
[M+CH3COO]-	200.092831	171.7
[M+Na-2H]-	162.053646	131.4
[M]+	141.07843142	128.1
[M]-	141.07952858	128.1

Literature stripe

literature stripe

Patent stripe

patents stripe