CID 69874

2-phenyl-1,3-dioxane

Structural Information

Molecular Formula
C10H12O2
SMILES
C1COC(OC1)C2=CC=CC=C2
InChI
InChI=1S/C10H12O2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h1-3,5-6,10H,4,7-8H2
InChIKey
LNEMDIUSUQPKIP-UHFFFAOYSA-N
Compound name
2-phenyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

518
Patents

164.08372 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.09100 132.7
[M+Na]+ 187.07294 138.1
[M-H]- 163.07644 140.0
[M+NH4]+ 182.11754 150.1
[M+K]+ 203.04688 139.0
[M+H-H2O]+ 147.08098 126.1
[M+HCOO]- 209.08192 152.8
[M+CH3COO]- 223.09757 146.1
[M+Na-2H]- 185.05839 141.7
[M]+ 164.08317 130.2
[M]- 164.08427 130.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe