CID 3021157

1-phenylethyl 2-methylbutyrate

Structural Information

Molecular Formula
C13H18O2
SMILES
CCC(C)C(=O)OC(C)C1=CC=CC=C1
InChI
InChI=1S/C13H18O2/c1-4-10(2)13(14)15-11(3)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3
InChIKey
KOQHMJIFZXCPNR-UHFFFAOYSA-N
Compound name
1-phenylethyl 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

185
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 148.5
[M+Na]+ 229.119898 153.8
[M-H]- 205.123404 151.6
[M+NH4]+ 224.164503 167.3
[M+K]+ 245.093838 152.8
[M+H-H2O]+ 189.127940 142.3
[M+HCOO]- 251.128881 169.4
[M+CH3COO]- 265.144531 188.5
[M+Na-2H]- 227.105346 150.8
[M]+ 206.13013142 150.1
[M]- 206.13122858 150.1
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