CID 95267

2-benzyl-5-butyl-5-ethyl-1,3-dioxane

Structural Information

Molecular Formula
C17H26O2
SMILES
CCCCC1(COC(OC1)CC2=CC=CC=C2)CC
InChI
InChI=1S/C17H26O2/c1-3-5-11-17(4-2)13-18-16(19-14-17)12-15-9-7-6-8-10-15/h6-10,16H,3-5,11-14H2,1-2H3
InChIKey
ZRICRSADBZTBIN-UHFFFAOYSA-N
Compound name
2-benzyl-5-butyl-5-ethyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.19327 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.200546 164.8
[M+Na]+ 285.182488 169.2
[M-H]- 261.185994 171.6
[M+NH4]+ 280.227093 180.6
[M+K]+ 301.156428 168.6
[M+H-H2O]+ 245.190530 157.5
[M+HCOO]- 307.191471 182.5
[M+CH3COO]- 321.207121 196.9
[M+Na-2H]- 283.167936 170.3
[M]+ 262.19272142 165.4
[M]- 262.19381858 165.4
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.