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

63
Patents

250.12051 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.12779 154.1
[M+Na]+ 273.10973 163.5
[M-H]- 249.11323 161.5
[M+NH4]+ 268.15433 165.2
[M+K]+ 289.08367 161.4
[M+H-H2O]+ 233.11777 147.3
[M+HCOO]- 295.11871 175.0
[M+CH3COO]- 309.13436 196.7
[M+Na-2H]- 271.09518 157.6
[M]+ 250.11996 161.4
[M]- 250.12106 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