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

383
Patents

234.1256 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.132876 147.3
[M+Na]+ 257.114818 152.4
[M-H]- 233.118324 153.8
[M+NH4]+ 252.159423 162.8
[M+K]+ 273.088758 156.6
[M+H-H2O]+ 217.122860 142.6
[M+HCOO]- 279.123801 164.8
[M+CH3COO]- 293.139451 194.2
[M+Na-2H]- 255.100266 153.2
[M]+ 234.12505142 146.8
[M]- 234.12614858 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

literature stripe

Patent stripe

patents stripe