CID 66916420

1373821-23-8

Structural Information

Molecular Formula
C16H22O2
SMILES
CC1C2CCCCC2OC(O1)CC3=CC=CC=C3
InChI
InChI=1S/C16H22O2/c1-12-14-9-5-6-10-15(14)18-16(17-12)11-13-7-3-2-4-8-13/h2-4,7-8,12,14-16H,5-6,9-11H2,1H3
InChIKey
MNBLGXDUGKWAQZ-UHFFFAOYSA-N
Compound name
2-benzyl-4-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

246.16199 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.16927 158.0
[M+Na]+ 269.15121 171.6
[M+NH4]+ 264.19581 168.1
[M+K]+ 285.12515 163.8
[M-H]- 245.15471 166.1
[M+Na-2H]- 267.13666 163.9
[M]+ 246.16144 162.4
[M]- 246.16254 162.4
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

patents stripe