CID 3062216

Brn 4316429

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

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

InChI

InChI=1S/C12H13NO3/c1-3-4-10(14)8-5-6-9-11(7-8)16-12(15)13(9)2/h5-7H,3-4H2,1-2H3

InChIKey

DTZSMSQKCBQDCM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 219.08954 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]+	220.096816	144.4
[M+Na]+	242.078758	156.0
[M-H]-	218.082264	149.5
[M+NH4]+	237.123363	163.9
[M+K]+	258.052698	154.2
[M+H-H2O]+	202.086800	138.5
[M+HCOO]-	264.087741	167.9
[M+CH3COO]-	278.103391	189.0
[M+Na-2H]-	240.064206	150.2
[M]+	219.08899142	151.0
[M]-	219.09008858	151.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe