CID 35453

2(3h)-benzoxazolone, 3-ethyl-

Structural Information

Molecular Formula
C9H9NO2
SMILES
CCN1C2=CC=CC=C2OC1=O
InChI
InChI=1S/C9H9NO2/c1-2-10-7-5-3-4-6-8(7)12-9(10)11/h3-6H,2H2,1H3
InChIKey
CQEWMIYTLWJAAY-UHFFFAOYSA-N
Compound name
3-ethyl-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

77
Patents

163.06332 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.07060 128.0
[M+Na]+ 186.05254 140.2
[M-H]- 162.05604 133.1
[M+NH4]+ 181.09714 149.7
[M+K]+ 202.02648 138.7
[M+H-H2O]+ 146.06058 122.4
[M+HCOO]- 208.06152 153.2
[M+CH3COO]- 222.07717 176.6
[M+Na-2H]- 184.03799 137.3
[M]+ 163.06277 133.0
[M]- 163.06387 133.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe