CID 2794993

3,4-dihydro-2h-1,5-benzodioxepin-6-ylmethanol

Structural Information

Molecular Formula
C10H12O3
SMILES
C1COC2=CC=CC(=C2OC1)CO
InChI
InChI=1S/C10H12O3/c11-7-8-3-1-4-9-10(8)13-6-2-5-12-9/h1,3-4,11H,2,5-7H2
InChIKey
OCQQJECVNGTFNT-UHFFFAOYSA-N
Compound name
3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

180.07864 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.08592 137.3
[M+Na]+ 203.06786 148.1
[M+NH4]+ 198.11246 145.3
[M+K]+ 219.04180 144.2
[M-H]- 179.07136 141.5
[M+Na-2H]- 201.05331 142.2
[M]+ 180.07809 140.1
[M]- 180.07919 140.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe