CID 11064349

2h-1,5-benzodioxepin-3(4h)-one, 7-(3-methylbutyl)-

Structural Information

Molecular Formula
C14H18O3
SMILES
CC(C)CCC1=CC2=C(C=C1)OCC(=O)CO2
InChI
InChI=1S/C14H18O3/c1-10(2)3-4-11-5-6-13-14(7-11)17-9-12(15)8-16-13/h5-7,10H,3-4,8-9H2,1-2H3
InChIKey
AWAHFLZWCBUHMX-UHFFFAOYSA-N
Compound name
7-(3-methylbutyl)-1,5-benzodioxepin-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

376
Patents

234.1256 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.13288 147.3
[M+Na]+ 257.11482 152.4
[M-H]- 233.11832 153.8
[M+NH4]+ 252.15942 162.8
[M+K]+ 273.08876 156.6
[M+H-H2O]+ 217.12286 142.6
[M+HCOO]- 279.12380 164.8
[M+CH3COO]- 293.13945 194.2
[M+Na-2H]- 255.10027 153.2
[M]+ 234.12505 146.8
[M]- 234.12615 146.8
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.