CID 2775272

22776-09-6

Structural Information

Molecular Formula
C11H12O3
SMILES
CC(=O)C1=CC2=C(C=C1)OCCCO2
InChI
InChI=1S/C11H12O3/c1-8(12)9-3-4-10-11(7-9)14-6-2-5-13-10/h3-4,7H,2,5-6H2,1H3
InChIKey
VGRSZNPWUZDPCH-UHFFFAOYSA-N
Compound name
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

192.07864 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.08592 133.7
[M+Na]+ 215.06786 139.1
[M-H]- 191.07136 140.3
[M+NH4]+ 210.11246 150.4
[M+K]+ 231.04180 143.8
[M+H-H2O]+ 175.07590 129.4
[M+HCOO]- 237.07684 152.2
[M+CH3COO]- 251.09249 184.6
[M+Na-2H]- 213.05331 141.8
[M]+ 192.07809 131.8
[M]- 192.07919 131.8
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.