CID 3043000

Jpb 5

Structural Information

Molecular Formula

C₁₁H₁₁NO₃

SMILES

CCC(=O)C1=CC2=C(C=C1)N(C(=O)O2)C

InChI

InChI=1S/C11H11NO3/c1-3-9(13)7-4-5-8-10(6-7)15-11(14)12(8)2/h4-6H,3H2,1-2H3

InChIKey

PUPZEPSSZWBIRL-UHFFFAOYSA-N

Compound name

3-methyl-6-propanoyl-1,3-benzoxazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 205.0739 Da
Monoisotopic Mass: 1.5
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]+	206.08118	140.5
[M+Na]+	228.06312	154.6
[M+NH4]+	223.10772	148.2
[M+K]+	244.03706	151.0
[M-H]-	204.06662	142.8
[M+Na-2H]-	226.04857	145.7
[M]+	205.07335	143.1
[M]-	205.07445	143.1

Literature stripe

literature stripe

Patent stripe

patents stripe