CID 19857768

1-phenyl-2-propyl butyrate

Structural Information

Molecular Formula
C13H18O2
SMILES
CCCC(=O)OC(C)CC1=CC=CC=C1
InChI
InChI=1S/C13H18O2/c1-3-7-13(14)15-11(2)10-12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3
InChIKey
ANJRGSHRMWLHFZ-UHFFFAOYSA-N
Compound name
1-phenylpropan-2-yl butanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

57
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 148.6
[M+Na]+ 229.119898 154.1
[M-H]- 205.123404 151.6
[M+NH4]+ 224.164503 167.4
[M+K]+ 245.093838 152.6
[M+H-H2O]+ 189.127940 142.2
[M+HCOO]- 251.128881 170.5
[M+CH3COO]- 265.144531 187.6
[M+Na-2H]- 227.105346 152.1
[M]+ 206.13013142 150.8
[M]- 206.13122858 150.8
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