CID 4144347

2-(2,4-dichlorophenyl)-5,5-dimethyl-2-phenyl-1,3-dioxane

Structural Information

Molecular Formula
C18H18Cl2O2
SMILES
CC1(COC(OC1)(C2=CC=CC=C2)C3=C(C=C(C=C3)Cl)Cl)C
InChI
InChI=1S/C18H18Cl2O2/c1-17(2)11-21-18(22-12-17,13-6-4-3-5-7-13)15-9-8-14(19)10-16(15)20/h3-10H,11-12H2,1-2H3
InChIKey
VPIILBDVRYJERZ-UHFFFAOYSA-N
Compound name
2-(2,4-dichlorophenyl)-5,5-dimethyl-2-phenyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.0684 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.07568 174.4
[M+Na]+ 359.05762 183.7
[M-H]- 335.06112 184.7
[M+NH4]+ 354.10222 190.6
[M+K]+ 375.03156 180.0
[M+H-H2O]+ 319.06566 167.6
[M+HCOO]- 381.06660 183.6
[M+CH3COO]- 395.08225 186.0
[M+Na-2H]- 357.04307 179.7
[M]+ 336.06785 177.5
[M]- 336.06895 177.5
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.