CID 91809136

1-phenylicosane-1,3-dione, barium salt

Structural Information

Molecular Formula
C26H42O2
SMILES
CCCCCCCCCCCCCCCCCC(=O)/C=C(/C1=CC=CC=C1)\O
InChI
InChI=1S/C26H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)23-26(28)24-20-17-16-18-21-24/h16-18,20-21,23,28H,2-15,19,22H2,1H3/b26-23-
InChIKey
ASAYGEXDIQGOSD-RWEWTDSWSA-N
Compound name
(Z)-1-hydroxy-1-phenylicos-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.31848 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.32576 207.0
[M+Na]+ 409.30770 206.7
[M-H]- 385.31120 205.9
[M+NH4]+ 404.35230 217.5
[M+K]+ 425.28164 200.4
[M+H-H2O]+ 369.31574 198.2
[M+HCOO]- 431.31668 223.0
[M+CH3COO]- 445.33233 222.8
[M+Na-2H]- 407.29315 202.9
[M]+ 386.31793 211.2
[M]- 386.31903 211.2
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

No patent data available for this compound.