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
2
Annotation Hits

0
References

2
Patents

206.13068 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.137956 145.8
[M+Na]+ 229.119898 154.0
[M-H]- 205.123404 151.5
[M+NH4]+ 224.164503 167.4
[M+K]+ 245.093838 153.8
[M+H-H2O]+ 189.127940 141.0
[M+HCOO]- 251.128881 166.9
[M+CH3COO]- 265.144531 185.9
[M+Na-2H]- 227.105346 153.8
[M]+ 206.13013142 150.1
[M]- 206.13122858 150.1
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