CID 69154350

1,3-dioxepin, 4,7-dihydro-2-(1,1,4-trimethyl-3-penten-1-yl)-

Structural Information

Molecular Formula
C13H22O2
SMILES
CC(=CCC(C)(C)C1OCC=CCO1)C
InChI
InChI=1S/C13H22O2/c1-11(2)7-8-13(3,4)12-14-9-5-6-10-15-12/h5-7,12H,8-10H2,1-4H3
InChIKey
JXVMHAJPZUNOHO-UHFFFAOYSA-N
Compound name
2-(2,5-dimethylhex-4-en-2-yl)-4,7-dihydro-1,3-dioxepine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

210.16199 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.16927 143.1
[M+Na]+ 233.15121 145.6
[M-H]- 209.15471 148.0
[M+NH4]+ 228.19581 158.1
[M+K]+ 249.12515 150.6
[M+H-H2O]+ 193.15925 138.5
[M+HCOO]- 255.16019 159.3
[M+CH3COO]- 269.17584 189.4
[M+Na-2H]- 231.13666 148.8
[M]+ 210.16144 140.7
[M]- 210.16254 140.7
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