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

7
Patents

205.0739 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.08118 140.7
[M+Na]+ 228.06312 151.4
[M-H]- 204.06662 144.2
[M+NH4]+ 223.10772 159.7
[M+K]+ 244.03706 148.9
[M+H-H2O]+ 188.07116 134.9
[M+HCOO]- 250.07210 163.1
[M+CH3COO]- 264.08775 182.2
[M+Na-2H]- 226.04857 147.2
[M]+ 205.07335 144.7
[M]- 205.07445 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