CID 2794993

499770-81-9

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]+ 181.085916 131.0
[M+Na]+ 203.067858 136.3
[M-H]- 179.071364 136.3
[M+NH4]+ 198.112463 147.6
[M+K]+ 219.041798 140.5
[M+H-H2O]+ 163.075900 126.8
[M+HCOO]- 225.076841 149.1
[M+CH3COO]- 239.092491 143.8
[M+Na-2H]- 201.053306 140.2
[M]+ 180.07809142 128.2
[M]- 180.07918858 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