CID 41231

54903-61-6

Structural Information

Molecular Formula
C10H9NO3
SMILES
CC(=O)C1=CC2=C(C=C1)N(C(=O)O2)C
InChI
InChI=1S/C10H9NO3/c1-6(12)7-3-4-8-9(5-7)14-10(13)11(8)2/h3-5H,1-2H3
InChIKey
SZALAYSSIMHXRU-UHFFFAOYSA-N
Compound name
6-acetyl-3-methyl-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

191.05824 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.06552 134.6
[M+Na]+ 214.04746 147.1
[M-H]- 190.05096 140.1
[M+NH4]+ 209.09206 155.2
[M+K]+ 230.02140 145.8
[M+H-H2O]+ 174.05550 129.1
[M+HCOO]- 236.05644 158.8
[M+CH3COO]- 250.07209 182.9
[M+Na-2H]- 212.03291 141.6
[M]+ 191.05769 140.6
[M]- 191.05879 140.6
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