CID 170401

40628-77-1

Structural Information

Molecular Formula
C14H20O2
SMILES
CCCCC(CC1=CC=CC=C1)OC(=O)C
InChI
InChI=1S/C14H20O2/c1-3-4-10-14(16-12(2)15)11-13-8-6-5-7-9-13/h5-9,14H,3-4,10-11H2,1-2H3
InChIKey
VBVKRNQURKLZNX-UHFFFAOYSA-N
Compound name
1-phenylhexan-2-yl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

220.14633 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.15361 153.3
[M+Na]+ 243.13555 158.4
[M-H]- 219.13905 156.2
[M+NH4]+ 238.18015 171.6
[M+K]+ 259.10949 156.7
[M+H-H2O]+ 203.14359 146.7
[M+HCOO]- 265.14453 174.9
[M+CH3COO]- 279.16018 190.6
[M+Na-2H]- 241.12100 156.3
[M]+ 220.14578 155.9
[M]- 220.14688 155.9
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.