CID 32752

24963-28-8

Structural Information

Molecular Formula
C9H7NO3
SMILES
CC(=O)N1C2=CC=CC=C2OC1=O
InChI
InChI=1S/C9H7NO3/c1-6(11)10-7-4-2-3-5-8(7)13-9(10)12/h2-5H,1H3
InChIKey
KIIQPJPWSJBTGN-UHFFFAOYSA-N
Compound name
3-acetyl-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

16
Patents

177.04259 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.049866 130.5
[M+Na]+ 200.031808 142.5
[M-H]- 176.035314 135.8
[M+NH4]+ 195.076413 151.4
[M+K]+ 216.005748 141.5
[M+H-H2O]+ 160.039850 124.9
[M+HCOO]- 222.040791 155.0
[M+CH3COO]- 236.056441 178.0
[M+Na-2H]- 198.017256 138.6
[M]+ 177.04204142 135.5
[M]- 177.04313858 135.5
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