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]+ 251.16417 160.7
[M+Na]+ 273.14611 165.3
[M-H]- 249.14961 162.3
[M+NH4]+ 268.19071 177.1
[M+K]+ 289.12005 163.5
[M+H-H2O]+ 233.15415 154.7
[M+HCOO]- 295.15509 179.1
[M+CH3COO]- 309.17074 193.3
[M+Na-2H]- 271.13156 163.5
[M]+ 250.15634 162.8
[M]- 250.15744 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.