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
3
Annotation Hits

0
References

157
Patents

184.14633 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.153606 136.1
[M+Na]+ 207.135548 139.3
[M-H]- 183.139054 141.2
[M+NH4]+ 202.180153 153.7
[M+K]+ 223.109488 144.6
[M+H-H2O]+ 167.143590 131.5
[M+HCOO]- 229.144531 153.9
[M+CH3COO]- 243.160181 184.4
[M+Na-2H]- 205.120996 142.9
[M]+ 184.14578142 134.2
[M]- 184.14687858 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