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

9
Patents

254.0943 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.101576 156.6
[M+Na]+ 277.083518 163.1
[M-H]- 253.087024 163.2
[M+NH4]+ 272.128123 173.0
[M+K]+ 293.057458 160.3
[M+H-H2O]+ 237.091560 148.9
[M+HCOO]- 299.092501 179.4
[M+CH3COO]- 313.108151 195.3
[M+Na-2H]- 275.068966 160.5
[M]+ 254.09375142 158.4
[M]- 254.09484858 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