CID 78173

2-methyl-2-pentyl-1,3-benzodioxole

Structural Information

Molecular Formula
C13H18O2
SMILES
CCCCCC1(OC2=CC=CC=C2O1)C
InChI
InChI=1S/C13H18O2/c1-3-4-7-10-13(2)14-11-8-5-6-9-12(11)15-13/h5-6,8-9H,3-4,7,10H2,1-2H3
InChIKey
PELGNAVQBDNQGI-UHFFFAOYSA-N
Compound name
2-methyl-2-pentyl-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

206.13068 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.13796 145.5
[M+Na]+ 229.11990 158.1
[M+NH4]+ 224.16450 156.2
[M+K]+ 245.09384 151.2
[M-H]- 205.12340 150.5
[M+Na-2H]- 227.10535 151.4
[M]+ 206.13013 149.0
[M]- 206.13123 149.0
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