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]+ 193.085916 133.7
[M+Na]+ 215.067858 139.1
[M-H]- 191.071364 140.3
[M+NH4]+ 210.112463 150.4
[M+K]+ 231.041798 143.8
[M+H-H2O]+ 175.075900 129.4
[M+HCOO]- 237.076841 152.2
[M+CH3COO]- 251.092491 184.6
[M+Na-2H]- 213.053306 141.8
[M]+ 192.07809142 131.8
[M]- 192.07918858 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

literature stripe

Patent stripe

patents stripe