CID 14121

Dtxsid2061480

Structural Information

Molecular Formula
C11H12O3
SMILES
CC(=O)C=CC1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3
InChIKey
AFWKBSMFXWNGRE-UHFFFAOYSA-N
Compound name
4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

65
References

1365
Patents

192.07864 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.085916 139.6
[M+Na]+ 215.067858 147.9
[M-H]- 191.071364 142.3
[M+NH4]+ 210.112463 158.8
[M+K]+ 231.041798 145.5
[M+H-H2O]+ 175.075900 134.2
[M+HCOO]- 237.076841 162.1
[M+CH3COO]- 251.092491 181.5
[M+Na-2H]- 213.053306 143.7
[M]+ 192.07809142 141.4
[M]- 192.07918858 141.4
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