CID 211317

22891-60-7

Structural Information

Molecular Formula
C12H14O4
SMILES
CCOCC1COC2=CC=CC=C2C(=O)O1
InChI
InChI=1S/C12H14O4/c1-2-14-7-9-8-15-11-6-4-3-5-10(11)12(13)16-9/h3-6,9H,2,7-8H2,1H3
InChIKey
SZUGSSXTTCVUAY-UHFFFAOYSA-N
Compound name
3-(ethoxymethyl)-2,3-dihydro-1,4-benzodioxepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.0892 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.09648 147.9
[M+Na]+ 245.07842 158.7
[M+NH4]+ 240.12302 155.1
[M+K]+ 261.05236 154.7
[M-H]- 221.08192 151.9
[M+Na-2H]- 243.06387 152.0
[M]+ 222.08865 150.6
[M]- 222.08975 150.6
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.