CID 91793

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

Structural Information

Molecular Formula
C16H14O3
SMILES
CC(=O)CC(=O)C1=CC=C(C=C1)OC2=CC=CC=C2
InChI
InChI=1S/C16H14O3/c1-12(17)11-16(18)13-7-9-15(10-8-13)19-14-5-3-2-4-6-14/h2-10H,11H2,1H3
InChIKey
XDGMOBFJXPWPNT-UHFFFAOYSA-N
Compound name
1-(4-phenoxyphenyl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

254.0943 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.10158 156.6
[M+Na]+ 277.08352 163.1
[M-H]- 253.08702 163.2
[M+NH4]+ 272.12812 173.0
[M+K]+ 293.05746 160.3
[M+H-H2O]+ 237.09156 148.9
[M+HCOO]- 299.09250 179.4
[M+CH3COO]- 313.10815 195.3
[M+Na-2H]- 275.06897 160.5
[M]+ 254.09375 158.4
[M]- 254.09485 158.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe