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]+ 235.16927 157.7
[M+Na]+ 257.15121 162.6
[M-H]- 233.15471 160.2
[M+NH4]+ 252.19581 175.4
[M+K]+ 273.12515 160.1
[M+H-H2O]+ 217.15925 150.8
[M+HCOO]- 279.16019 179.9
[M+CH3COO]- 293.17584 192.8
[M+Na-2H]- 255.13666 161.4
[M]+ 234.16144 161.3
[M]- 234.16254 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