CID 4962305

(9-chloro-3,4-dihydro-2h-1,5-benzodioxepin-7-yl)methanol

Structural Information

Molecular Formula
C10H11ClO3
SMILES
C1COC2=C(C(=CC(=C2)CO)Cl)OC1
InChI
InChI=1S/C10H11ClO3/c11-8-4-7(6-12)5-9-10(8)14-3-1-2-13-9/h4-5,12H,1-3,6H2
InChIKey
LMOWJYPRQLIBBN-UHFFFAOYSA-N
Compound name
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.03967 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.046946 137.7
[M+Na]+ 237.028888 145.3
[M-H]- 213.032394 143.1
[M+NH4]+ 232.073493 154.3
[M+K]+ 253.002828 148.0
[M+H-H2O]+ 197.036930 133.7
[M+HCOO]- 259.037871 151.6
[M+CH3COO]- 273.053521 150.5
[M+Na-2H]- 235.014336 145.9
[M]+ 214.03912142 137.2
[M]- 214.04021858 137.2
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

No patent data available for this compound.