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
2
Annotation Hits

0
References

275
Patents

192.07864 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.085916 139.4
[M+Na]+ 215.067858 146.9
[M-H]- 191.071364 143.3
[M+NH4]+ 210.112463 158.9
[M+K]+ 231.041798 145.9
[M+H-H2O]+ 175.075900 133.6
[M+HCOO]- 237.076841 162.5
[M+CH3COO]- 251.092491 184.5
[M+Na-2H]- 213.053306 143.6
[M]+ 192.07809142 142.2
[M]- 192.07918858 142.2
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