CID 3709816

66422-54-6

Structural Information

Molecular Formula
C13H16O3
SMILES
CC(=O)CCC1=CC=C(C=C1)OCC2CO2
InChI
InChI=1S/C13H16O3/c1-10(14)2-3-11-4-6-12(7-5-11)15-8-13-9-16-13/h4-7,13H,2-3,8-9H2,1H3
InChIKey
SEODQXPJJBNKLF-UHFFFAOYSA-N
Compound name
4-[4-(oxiran-2-ylmethoxy)phenyl]butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.10994 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.117216 148.1
[M+Na]+ 243.099158 156.7
[M-H]- 219.102664 156.2
[M+NH4]+ 238.143763 160.6
[M+K]+ 259.073098 155.4
[M+H-H2O]+ 203.107200 140.8
[M+HCOO]- 265.108141 170.7
[M+CH3COO]- 279.123791 192.0
[M+Na-2H]- 241.084606 153.8
[M]+ 220.10939142 154.5
[M]- 220.11048858 154.5
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.