CID 94050

1-phenylicosane-1,3-dione

Structural Information

Molecular Formula
C26H42O2
SMILES
CCCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1
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/h16-18,20-21H,2-15,19,22-23H2,1H3
InChIKey
LRQGFQDEQPZDQC-UHFFFAOYSA-N
Compound name
1-phenylicosane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

3414
Patents

386.31848 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.32576 206.7
[M+Na]+ 409.30770 206.7
[M-H]- 385.31120 207.0
[M+NH4]+ 404.35230 217.8
[M+K]+ 425.28164 201.3
[M+H-H2O]+ 369.31574 197.6
[M+HCOO]- 431.31668 224.2
[M+CH3COO]- 445.33233 226.1
[M+Na-2H]- 407.29315 203.1
[M]+ 386.31793 212.9
[M]- 386.31903 212.9
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