CID 689054

6-acetyl-2(3h)-benzoxazolone

Structural Information

Molecular Formula
C9H7NO3
SMILES
CC(=O)C1=CC2=C(C=C1)NC(=O)O2
InChI
InChI=1S/C9H7NO3/c1-5(11)6-2-3-7-8(4-6)13-9(12)10-7/h2-4H,1H3,(H,10,12)
InChIKey
QXBNAXVXLAHDTE-UHFFFAOYSA-N
Compound name
6-acetyl-3H-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

67
Patents

177.04259 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.04987 132.3
[M+Na]+ 200.03181 145.8
[M+NH4]+ 195.07641 139.9
[M+K]+ 216.00575 142.8
[M-H]- 176.03531 134.0
[M+Na-2H]- 198.01726 137.6
[M]+ 177.04204 134.5
[M]- 177.04314 134.5
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