CID 576240

2-phenylpropyl isobutyrate

Structural Information

Molecular Formula
C13H18O2
SMILES
CC(C)C(=O)OCC(C)C1=CC=CC=C1
InChI
InChI=1S/C13H18O2/c1-10(2)13(14)15-9-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
InChIKey
LZTCJUAHYXNKRE-UHFFFAOYSA-N
Compound name
2-phenylpropyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

135
Patents

206.13068 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.13796 148.5
[M+Na]+ 229.11990 153.8
[M-H]- 205.12340 151.6
[M+NH4]+ 224.16450 167.3
[M+K]+ 245.09384 152.8
[M+H-H2O]+ 189.12794 142.3
[M+HCOO]- 251.12888 169.4
[M+CH3COO]- 265.14453 188.5
[M+Na-2H]- 227.10535 150.8
[M]+ 206.13013 150.1
[M]- 206.13123 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