CID 7662

3-phenylpropyl isobutyrate

Structural Information

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

2D Structure

compound 2d structure
5
Annotation Hits

1
References

270
Patents

206.13068 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.13796 148.6
[M+Na]+ 229.11990 154.1
[M-H]- 205.12340 151.6
[M+NH4]+ 224.16450 167.4
[M+K]+ 245.09384 152.6
[M+H-H2O]+ 189.12794 142.2
[M+HCOO]- 251.12888 170.5
[M+CH3COO]- 265.14453 187.6
[M+Na-2H]- 227.10535 152.1
[M]+ 206.13013 150.8
[M]- 206.13123 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