CID 175215

Isoamyl phenoxyacetate

Structural Information

Molecular Formula
C13H18O3
SMILES
CC(C)CCOC(=O)COC1=CC=CC=C1
InChI
InChI=1S/C13H18O3/c1-11(2)8-9-15-13(14)10-16-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKey
LXKVZYGRRQYQRO-UHFFFAOYSA-N
Compound name
3-methylbutyl 2-phenoxyacetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

222.1256 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.132876 151.8
[M+Na]+ 245.114818 157.2
[M-H]- 221.118324 154.8
[M+NH4]+ 240.159423 169.9
[M+K]+ 261.088758 156.3
[M+H-H2O]+ 205.122860 145.1
[M+HCOO]- 267.123801 173.9
[M+CH3COO]- 281.139451 189.6
[M+Na-2H]- 243.100266 155.3
[M]+ 222.12505142 155.4
[M]- 222.12614858 155.4
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

No patent data available for this compound.