CID 10301

1,4-benzodioxane

Structural Information

Molecular Formula
C8H8O2
SMILES
C1COC2=CC=CC=C2O1
InChI
InChI=1S/C8H8O2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4H,5-6H2
InChIKey
BNBQRQQYDMDJAH-UHFFFAOYSA-N
Compound name
2,3-dihydro-1,4-benzodioxine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

32
References

56159
Patents

136.05243 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.05971 122.0
[M+Na]+ 159.04165 129.5
[M-H]- 135.04515 127.7
[M+NH4]+ 154.08625 142.1
[M+K]+ 175.01559 130.6
[M+H-H2O]+ 119.04969 116.6
[M+HCOO]- 181.05063 142.7
[M+CH3COO]- 195.06628 136.6
[M+Na-2H]- 157.02710 134.0
[M]+ 136.05188 121.6
[M]- 136.05298 121.6
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