CID 96381

2-hexyl-2-methyl-1,3-benzodioxole

Structural Information

Molecular Formula
C14H20O2
SMILES
CCCCCCC1(OC2=CC=CC=C2O1)C
InChI
InChI=1S/C14H20O2/c1-3-4-5-8-11-14(2)15-12-9-6-7-10-13(12)16-14/h6-7,9-10H,3-5,8,11H2,1-2H3
InChIKey
QFMCXXKXMZKMLW-UHFFFAOYSA-N
Compound name
2-hexyl-2-methyl-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

220.14633 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.15361 150.6
[M+Na]+ 243.13555 158.4
[M-H]- 219.13905 156.1
[M+NH4]+ 238.18015 171.6
[M+K]+ 259.10949 157.9
[M+H-H2O]+ 203.14359 145.6
[M+HCOO]- 265.14453 171.3
[M+CH3COO]- 279.16018 188.9
[M+Na-2H]- 241.12100 158.0
[M]+ 220.14578 155.2
[M]- 220.14688 155.2
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