CID 106936

3,7-dimethyloctyl phenylacetate

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]+ 277.21620 170.5
[M+Na]+ 299.19814 180.8
[M+NH4]+ 294.24274 177.5
[M+K]+ 315.17208 173.9
[M-H]- 275.20164 171.7
[M+Na-2H]- 297.18359 174.8
[M]+ 276.20837 172.2
[M]- 276.20947 172.2
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

No patent data available for this compound.