CID 3054044

2(3h)-benzoxazolone, 6-(1-oxobutyl)-

Structural Information

Molecular Formula
C11H11NO3
SMILES
CCCC(=O)C1=CC2=C(C=C1)NC(=O)O2
InChI
InChI=1S/C11H11NO3/c1-2-3-9(13)7-4-5-8-10(6-7)15-11(14)12-8/h4-6H,2-3H2,1H3,(H,12,14)
InChIKey
WRZHCJAMRKTKNK-UHFFFAOYSA-N
Compound name
6-butanoyl-3H-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

205.0739 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.081176 140.7
[M+Na]+ 228.063118 151.4
[M-H]- 204.066624 144.2
[M+NH4]+ 223.107723 159.7
[M+K]+ 244.037058 148.9
[M+H-H2O]+ 188.071160 134.9
[M+HCOO]- 250.072101 163.1
[M+CH3COO]- 264.087751 182.2
[M+Na-2H]- 226.048566 147.2
[M]+ 205.07335142 144.7
[M]- 205.07444858 144.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe