CID 29950

Phenyl valerate

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
1
Annotation Hits

37
References

510
Patents

178.09938 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.10666 139.2
[M+Na]+ 201.08860 151.7
[M+NH4]+ 196.13320 147.7
[M+K]+ 217.06254 144.8
[M-H]- 177.09210 141.2
[M+Na-2H]- 199.07405 146.2
[M]+ 178.09883 141.5
[M]- 178.09993 141.5
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