CID 160065

72007-81-9

Structural Information

Molecular Formula
C14H20O2
SMILES
CCC(C)(CCC1=CC=CC=C1)OC(=O)C
InChI
InChI=1S/C14H20O2/c1-4-14(3,16-12(2)15)11-10-13-8-6-5-7-9-13/h5-9H,4,10-11H2,1-3H3
InChIKey
HIWRBTFSEFIZNE-UHFFFAOYSA-N
Compound name
(3-methyl-1-phenylpentan-3-yl) acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

30
Patents

220.14633 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.15361 152.5
[M+Na]+ 243.13555 158.4
[M-H]- 219.13905 155.7
[M+NH4]+ 238.18015 171.0
[M+K]+ 259.10949 156.6
[M+H-H2O]+ 203.14359 146.6
[M+HCOO]- 265.14453 173.6
[M+CH3COO]- 279.16018 190.1
[M+Na-2H]- 241.12100 157.6
[M]+ 220.14578 155.3
[M]- 220.14688 155.3
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

patents stripe