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]+ 223.16927 151.5
[M+Na]+ 245.15121 159.6
[M-H]- 221.15471 155.4
[M+NH4]+ 240.19581 170.9
[M+K]+ 261.12515 157.7
[M+H-H2O]+ 205.15925 145.5
[M+HCOO]- 267.16019 175.0
[M+CH3COO]- 281.17584 193.9
[M+Na-2H]- 243.13666 155.1
[M]+ 222.16144 157.4
[M]- 222.16254 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.