CID 9989779

70735-79-4

Structural Information

Molecular Formula
C9H7NO3
SMILES
CC(=O)C1=C2C(=CC=C1)OC(=O)N2
InChI
InChI=1S/C9H7NO3/c1-5(11)6-3-2-4-7-8(6)10-9(12)13-7/h2-4H,1H3,(H,10,12)
InChIKey
FZAQRVWPQCXSPC-UHFFFAOYSA-N
Compound name
4-acetyl-3H-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

17
Patents

177.04259 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.049866 131.1
[M+Na]+ 200.031808 142.6
[M-H]- 176.035314 134.9
[M+NH4]+ 195.076413 151.2
[M+K]+ 216.005748 140.7
[M+H-H2O]+ 160.039850 125.7
[M+HCOO]- 222.040791 154.1
[M+CH3COO]- 236.056441 176.2
[M+Na-2H]- 198.017256 138.7
[M]+ 177.04204142 134.4
[M]- 177.04313858 134.4
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