CID 6455320

Methyl 3,4-dihydro-2h-benzo-1,5-dioxepin-6-carboxylate

Structural Information

Molecular Formula
C11H12O4
SMILES
COC(=O)C1=C2C(=CC=C1)OCCCO2
InChI
InChI=1S/C11H12O4/c1-13-11(12)8-4-2-5-9-10(8)15-7-3-6-14-9/h2,4-5H,3,6-7H2,1H3
InChIKey
BJNYCVKDFWCNLT-UHFFFAOYSA-N
Compound name
methyl 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

208.07356 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.080836 136.7
[M+Na]+ 231.062778 142.1
[M-H]- 207.066284 143.4
[M+NH4]+ 226.107383 152.9
[M+K]+ 247.036718 147.5
[M+H-H2O]+ 191.070820 132.2
[M+HCOO]- 253.071761 155.4
[M+CH3COO]- 267.087411 186.0
[M+Na-2H]- 229.048226 144.9
[M]+ 208.07301142 136.1
[M]- 208.07410858 136.1
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.