CID 2775230

1-[2-hydroxy-4-(2-oxiranylmethoxy)-3-propylphenyl]ethanone

Structural Information

Molecular Formula
C14H18O4
SMILES
CCCC1=C(C=CC(=C1O)C(=O)C)OCC2CO2
InChI
InChI=1S/C14H18O4/c1-3-4-12-13(18-8-10-7-17-10)6-5-11(9(2)15)14(12)16/h5-6,10,16H,3-4,7-8H2,1-2H3
InChIKey
MFQPJCQHHKUDNM-UHFFFAOYSA-N
Compound name
1-[2-hydroxy-4-(oxiran-2-ylmethoxy)-3-propylphenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

250.12051 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.127786 154.1
[M+Na]+ 273.109728 163.5
[M-H]- 249.113234 161.5
[M+NH4]+ 268.154333 165.2
[M+K]+ 289.083668 161.4
[M+H-H2O]+ 233.117770 147.3
[M+HCOO]- 295.118711 175.0
[M+CH3COO]- 309.134361 196.7
[M+Na-2H]- 271.095176 157.6
[M]+ 250.11996142 161.4
[M]- 250.12105858 161.4
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

patents stripe