CID 98437

4638-04-4

Structural Information

Molecular Formula
C12H14O2
SMILES
C=CCC1=CC=CC=C1OCC2CO2
InChI
InChI=1S/C12H14O2/c1-2-5-10-6-3-4-7-12(10)14-9-11-8-13-11/h2-4,6-7,11H,1,5,8-9H2
InChIKey
XENMLDGAMXHYMH-UHFFFAOYSA-N
Compound name
2-[(2-prop-2-enylphenoxy)methyl]oxirane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1571
Patents

190.09938 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.106656 140.3
[M+Na]+ 213.088598 149.7
[M-H]- 189.092104 148.6
[M+NH4]+ 208.133203 154.1
[M+K]+ 229.062538 147.9
[M+H-H2O]+ 173.096640 133.3
[M+HCOO]- 235.097581 164.0
[M+CH3COO]- 249.113231 186.4
[M+Na-2H]- 211.074046 147.7
[M]+ 190.09883142 145.5
[M]- 190.09992858 145.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe