CID 251827

1-{4-[(oxiran-2-yl)methoxy]phenyl}propan-1-one

Structural Information

Molecular Formula
C12H14O3
SMILES
CCC(=O)C1=CC=C(C=C1)OCC2CO2
InChI
InChI=1S/C12H14O3/c1-2-12(13)9-3-5-10(6-4-9)14-7-11-8-15-11/h3-6,11H,2,7-8H2,1H3
InChIKey
SBINQSTVVUJXNJ-UHFFFAOYSA-N
Compound name
1-[4-(oxiran-2-ylmethoxy)phenyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

206.0943 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.10158 143.7
[M+Na]+ 229.08352 152.8
[M-H]- 205.08702 152.1
[M+NH4]+ 224.12812 156.7
[M+K]+ 245.05746 151.7
[M+H-H2O]+ 189.09156 136.7
[M+HCOO]- 251.09250 166.7
[M+CH3COO]- 265.10815 189.1
[M+Na-2H]- 227.06897 149.9
[M]+ 206.09375 149.8
[M]- 206.09485 149.8
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

patents stripe