CID 81894

3-phenylpropyl butyrate

Structural Information

Molecular Formula
C13H18O2
SMILES
CCCC(=O)OCCCC1=CC=CC=C1
InChI
InChI=1S/C13H18O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3
InChIKey
IWBHCESPSIQPME-UHFFFAOYSA-N
Compound name
3-phenylpropyl butanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

51
Patents

206.13068 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.137956 148.3
[M+Na]+ 229.119898 154.1
[M-H]- 205.123404 151.3
[M+NH4]+ 224.164503 167.3
[M+K]+ 245.093838 152.2
[M+H-H2O]+ 189.127940 141.9
[M+HCOO]- 251.128881 171.3
[M+CH3COO]- 265.144531 186.7
[M+Na-2H]- 227.105346 153.1
[M]+ 206.13013142 151.2
[M]- 206.13122858 151.2
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