CID 77640

1-(4-methoxyphenyl)butane-1,3-dione

Structural Information

Molecular Formula
C11H12O3
SMILES
CC(=O)CC(=O)C1=CC=C(C=C1)OC
InChI
InChI=1S/C11H12O3/c1-8(12)7-11(13)9-3-5-10(14-2)6-4-9/h3-6H,7H2,1-2H3
InChIKey
PVCFQGTUBKQIMH-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

230
Patents

192.07864 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.08592 140.7
[M+Na]+ 215.06786 152.7
[M+NH4]+ 210.11246 148.2
[M+K]+ 231.04180 147.4
[M-H]- 191.07136 141.7
[M+Na-2H]- 213.05331 146.5
[M]+ 192.07809 142.6
[M]- 192.07919 142.6
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