CID 95396

Isoamyl mandelate

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

95
Patents

222.1256 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.132876 152.4
[M+Na]+ 245.114818 157.1
[M-H]- 221.118324 154.0
[M+NH4]+ 240.159423 169.7
[M+K]+ 261.088758 155.8
[M+H-H2O]+ 205.122860 146.1
[M+HCOO]- 267.123801 172.0
[M+CH3COO]- 281.139451 187.8
[M+Na-2H]- 243.100266 154.1
[M]+ 222.12505142 153.5
[M]- 222.12614858 153.5
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