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 131.0
[M+Na]+ 203.06786 136.3
[M-H]- 179.07136 136.3
[M+NH4]+ 198.11246 147.6
[M+K]+ 219.04180 140.5
[M+H-H2O]+ 163.07590 126.8
[M+HCOO]- 225.07684 149.1
[M+CH3COO]- 239.09249 143.8
[M+Na-2H]- 201.05331 140.2
[M]+ 180.07809 128.2
[M]- 180.07919 128.2
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