CID 104471

1,3-dioxepin, 4,7-dihydro-2-methyl-2-(3-methylbutyl)-

Structural Information

Molecular Formula
C11H20O2
SMILES
CC(C)CCC1(OCC=CCO1)C
InChI
InChI=1S/C11H20O2/c1-10(2)6-7-11(3)12-8-4-5-9-13-11/h4-5,10H,6-9H2,1-3H3
InChIKey
FFANAZFONFVGKZ-UHFFFAOYSA-N
Compound name
2-methyl-2-(3-methylbutyl)-4,7-dihydro-1,3-dioxepine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

144
Patents

184.14633 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.15361 136.1
[M+Na]+ 207.13555 139.3
[M-H]- 183.13905 141.2
[M+NH4]+ 202.18015 153.7
[M+K]+ 223.10949 144.6
[M+H-H2O]+ 167.14359 131.5
[M+HCOO]- 229.14453 153.9
[M+CH3COO]- 243.16018 184.4
[M+Na-2H]- 205.12100 142.9
[M]+ 184.14578 134.2
[M]- 184.14688 134.2
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

patents stripe