CID 341020

7,8-dimethyl-3,4-dihydro-2h-1,5-benzodioxepine-6,9-dione

Structural Information

Molecular Formula
C11H12O4
SMILES
CC1=C(C(=O)C2=C(C1=O)OCCCO2)C
InChI
InChI=1S/C11H12O4/c1-6-7(2)9(13)11-10(8(6)12)14-4-3-5-15-11/h3-5H2,1-2H3
InChIKey
YQLZSRJSXMDSRZ-UHFFFAOYSA-N
Compound name
7,8-dimethyl-3,4-dihydro-2H-1,5-benzodioxepine-6,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.07356 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.08084 135.9
[M+Na]+ 231.06278 143.2
[M-H]- 207.06628 143.2
[M+NH4]+ 226.10738 152.7
[M+K]+ 247.03672 148.0
[M+H-H2O]+ 191.07082 131.8
[M+HCOO]- 253.07176 154.2
[M+CH3COO]- 267.08741 188.8
[M+Na-2H]- 229.04823 142.4
[M]+ 208.07301 135.1
[M]- 208.07411 135.1
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.