CID 106936

67874-77-5

Structural Information

Molecular Formula
C18H28O2
SMILES
CC(C)CCCC(C)CCOC(=O)CC1=CC=CC=C1
InChI
InChI=1S/C18H28O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,10-11,15-16H,7-9,12-14H2,1-3H3
InChIKey
ZLNHKBABSKKKMS-UHFFFAOYSA-N
Compound name
3,7-dimethyloctyl 2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.20892 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.216196 172.2
[M+Na]+ 299.198138 175.3
[M-H]- 275.201644 174.3
[M+NH4]+ 294.242743 188.0
[M+K]+ 315.172078 173.0
[M+H-H2O]+ 259.206180 164.9
[M+HCOO]- 321.207121 191.4
[M+CH3COO]- 335.222771 203.4
[M+Na-2H]- 297.183586 171.7
[M]+ 276.20837142 175.5
[M]- 276.20946858 175.5
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.