CID 95266

2-benzyl-4,4,6-trimethyl-1,3-dioxane

Structural Information

Molecular Formula
C14H20O2
SMILES
CC1CC(OC(O1)CC2=CC=CC=C2)(C)C
InChI
InChI=1S/C14H20O2/c1-11-10-14(2,3)16-13(15-11)9-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3
InChIKey
KSEFBQCEGMTNPD-UHFFFAOYSA-N
Compound name
2-benzyl-4,4,6-trimethyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

238
Patents

220.14633 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.153606 150.3
[M+Na]+ 243.135548 156.9
[M-H]- 219.139054 158.1
[M+NH4]+ 238.180153 168.2
[M+K]+ 259.109488 157.1
[M+H-H2O]+ 203.143590 143.9
[M+HCOO]- 265.144531 169.0
[M+CH3COO]- 279.160181 189.0
[M+Na-2H]- 241.120996 156.9
[M]+ 220.14578142 150.3
[M]- 220.14687858 150.3
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