CID 43063

Mc 2339

Structural Information

Molecular Formula
C15H22O3
SMILES
CCC(CC)(C(C1=CC=CC=C1)O)C(=O)OCC
InChI
InChI=1S/C15H22O3/c1-4-15(5-2,14(17)18-6-3)13(16)12-10-8-7-9-11-12/h7-11,13,16H,4-6H2,1-3H3
InChIKey
FWOOQMMHLXHORO-UHFFFAOYSA-N
Compound name
ethyl 2-ethyl-2-[hydroxy(phenyl)methyl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

250.15689 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.164166 160.7
[M+Na]+ 273.146108 165.3
[M-H]- 249.149614 162.3
[M+NH4]+ 268.190713 177.1
[M+K]+ 289.120048 163.5
[M+H-H2O]+ 233.154150 154.7
[M+HCOO]- 295.155091 179.1
[M+CH3COO]- 309.170741 193.3
[M+Na-2H]- 271.131556 163.5
[M]+ 250.15634142 162.8
[M]- 250.15743858 162.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.