CID 49778004

1,3-dimethoxy-2-methyl-5-pentylbenzene

Structural Information

Molecular Formula
C14H22O2
SMILES
CCCCCC1=CC(=C(C(=C1)OC)C)OC
InChI
InChI=1S/C14H22O2/c1-5-6-7-8-12-9-13(15-3)11(2)14(10-12)16-4/h9-10H,5-8H2,1-4H3
InChIKey
SWDKSAODLDQIEF-UHFFFAOYSA-N
Compound name
1,3-dimethoxy-2-methyl-5-pentylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

222.16199 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.169266 151.5
[M+Na]+ 245.151208 159.6
[M-H]- 221.154714 155.4
[M+NH4]+ 240.195813 170.9
[M+K]+ 261.125148 157.7
[M+H-H2O]+ 205.159250 145.5
[M+HCOO]- 267.160191 175.0
[M+CH3COO]- 281.175841 193.9
[M+Na-2H]- 243.136656 155.1
[M]+ 222.16144142 157.4
[M]- 222.16253858 157.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.