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
3
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]+ 221.153606 150.6
[M+Na]+ 243.135548 158.4
[M-H]- 219.139054 156.1
[M+NH4]+ 238.180153 171.6
[M+K]+ 259.109488 157.9
[M+H-H2O]+ 203.143590 145.6
[M+HCOO]- 265.144531 171.3
[M+CH3COO]- 279.160181 188.9
[M+Na-2H]- 241.120996 158.0
[M]+ 220.14578142 155.2
[M]- 220.14687858 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