CID 4685450

1,4-benzodioxan-2-one

Structural Information

Molecular Formula
C8H6O3
SMILES
C1C(=O)OC2=CC=CC=C2O1
InChI
InChI=1S/C8H6O3/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2
InChIKey
ULEKGOXADQVOIF-UHFFFAOYSA-N
Compound name
1,4-benzodioxin-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

193
Patents

150.0317 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.03898 123.8
[M+Na]+ 173.02092 132.4
[M-H]- 149.02442 129.9
[M+NH4]+ 168.06552 143.4
[M+K]+ 188.99486 133.4
[M+H-H2O]+ 133.02896 118.4
[M+HCOO]- 195.02990 144.8
[M+CH3COO]- 209.04555 173.0
[M+Na-2H]- 171.00637 135.1
[M]+ 150.03115 124.6
[M]- 150.03225 124.6
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