CID 61384

2-phenylethyl hexanoate

Structural Information

Molecular Formula
C14H20O2
SMILES
CCCCCC(=O)OCCC1=CC=CC=C1
InChI
InChI=1S/C14H20O2/c1-2-3-5-10-14(15)16-12-11-13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3
InChIKey
BUYNWUMUDHPPDS-UHFFFAOYSA-N
Compound name
2-phenylethyl hexanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

320
Patents

220.14633 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.15361 153.0
[M+Na]+ 243.13555 158.4
[M-H]- 219.13905 155.8
[M+NH4]+ 238.18015 171.4
[M+K]+ 259.10949 156.1
[M+H-H2O]+ 203.14359 146.3
[M+HCOO]- 265.14453 175.6
[M+CH3COO]- 279.16018 189.8
[M+Na-2H]- 241.12100 157.3
[M]+ 220.14578 156.2
[M]- 220.14688 156.2
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