CID 29950

Phenyl pentanoate

Structural Information

Molecular Formula
C11H14O2
SMILES
CCCCC(=O)OC1=CC=CC=C1
InChI
InChI=1S/C11H14O2/c1-2-3-9-11(12)13-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChIKey
MVIMPQVBUPCHEV-UHFFFAOYSA-N
Compound name
phenyl pentanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

37
References

790
Patents

178.09938 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.106656 138.9
[M+Na]+ 201.088598 145.6
[M-H]- 177.092104 142.3
[M+NH4]+ 196.133203 159.0
[M+K]+ 217.062538 144.1
[M+H-H2O]+ 161.096640 132.9
[M+HCOO]- 223.097581 162.6
[M+CH3COO]- 237.113231 180.7
[M+Na-2H]- 199.074046 144.9
[M]+ 178.09883142 141.1
[M]- 178.09992858 141.1
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