CID 79552

2-phenylethyl heptanoate

Structural Information

Molecular Formula
C15H22O2
SMILES
CCCCCCC(=O)OCCC1=CC=CC=C1
InChI
InChI=1S/C15H22O2/c1-2-3-4-8-11-15(16)17-13-12-14-9-6-5-7-10-14/h5-7,9-10H,2-4,8,11-13H2,1H3
InChIKey
YMPDQHXHLKFWNN-UHFFFAOYSA-N
Compound name
2-phenylethyl heptanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

234.16199 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.169266 157.7
[M+Na]+ 257.151208 162.6
[M-H]- 233.154714 160.2
[M+NH4]+ 252.195813 175.4
[M+K]+ 273.125148 160.1
[M+H-H2O]+ 217.159250 150.8
[M+HCOO]- 279.160191 179.9
[M+CH3COO]- 293.175841 192.8
[M+Na-2H]- 255.136656 161.4
[M]+ 234.16144142 161.3
[M]- 234.16253858 161.3
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

patents stripe