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: 2
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	139.5
[M+Na]+	228.06312	151.6
[M-H]-	204.06662	144.8
[M+NH4]+	223.10772	159.6
[M+K]+	244.03706	150.1
[M+H-H2O]+	188.07116	133.8
[M+HCOO]-	250.07210	163.4
[M+CH3COO]-	264.08775	186.0
[M+Na-2H]-	226.04857	145.9
[M]+	205.07335	145.8
[M]-	205.07445	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe