CID 5803450

104-27-8

Structural Information

Molecular Formula
C12H14O2
SMILES
CCC(=O)/C=C/C1=CC=C(C=C1)OC
InChI
InChI=1S/C12H14O2/c1-3-11(13)7-4-10-5-8-12(14-2)9-6-10/h4-9H,3H2,1-2H3/b7-4+
InChIKey
SLDQOBRACOQXGE-QPJJXVBHSA-N
Compound name
(E)-1-(4-methoxyphenyl)pent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

282
Patents

190.09938 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.106656 141.2
[M+Na]+ 213.088598 148.7
[M-H]- 189.092104 144.8
[M+NH4]+ 208.133203 161.0
[M+K]+ 229.062538 146.4
[M+H-H2O]+ 173.096640 135.3
[M+HCOO]- 235.097581 164.7
[M+CH3COO]- 249.113231 184.0
[M+Na-2H]- 211.074046 146.0
[M]+ 190.09883142 143.4
[M]- 190.09992858 143.4
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