CID 66916420

4h-1,3-benzodioxin, hexahydro-4-methyl-2-(phenylmethyl)-

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
3
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 157.4
[M+Na]+ 269.15121 161.5
[M-H]- 245.15471 164.8
[M+NH4]+ 264.19581 172.7
[M+K]+ 285.12515 160.5
[M+H-H2O]+ 229.15925 149.7
[M+HCOO]- 291.16019 172.3
[M+CH3COO]- 305.17584 168.4
[M+Na-2H]- 267.13666 162.5
[M]+ 246.16144 153.5
[M]- 246.16254 153.5
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

patents stripe