CID 21565

Hexyl mandelate

Structural Information

Molecular Formula
C14H20O3
SMILES
CCCCCCOC(=O)C(C1=CC=CC=C1)O
InChI
InChI=1S/C14H20O3/c1-2-3-4-8-11-17-14(16)13(15)12-9-6-5-7-10-12/h5-7,9-10,13,15H,2-4,8,11H2,1H3
InChIKey
WTWKQARYVVXCNG-UHFFFAOYSA-N
Compound name
hexyl 2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

236.14125 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.14853 157.0
[M+Na]+ 259.13047 161.5
[M-H]- 235.13397 158.4
[M+NH4]+ 254.17507 173.8
[M+K]+ 275.10441 159.4
[M+H-H2O]+ 219.13851 150.4
[M+HCOO]- 281.13945 177.3
[M+CH3COO]- 295.15510 189.9
[M+Na-2H]- 257.11592 159.4
[M]+ 236.14070 159.1
[M]- 236.14180 159.1
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