CID 3008210

6-(2-hydroxyethoxymethyl)-4-methyl-5-(2-phenylethynyl)cyclohex-4-ene-1,3-dione

Structural Information

Molecular Formula
C18H18O4
SMILES
CC1=C(C(C(=O)CC1=O)COCCO)C#CC2=CC=CC=C2
InChI
InChI=1S/C18H18O4/c1-13-15(8-7-14-5-3-2-4-6-14)16(12-22-10-9-19)18(21)11-17(13)20/h2-6,16,19H,9-12H2,1H3
InChIKey
NKZKABPHYFOEMF-UHFFFAOYSA-N
Compound name
6-(2-hydroxyethoxymethyl)-4-methyl-5-(2-phenylethynyl)cyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.1205 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.12778 169.7
[M+Na]+ 321.10972 179.4
[M-H]- 297.11322 173.0
[M+NH4]+ 316.15432 182.8
[M+K]+ 337.08366 172.7
[M+H-H2O]+ 281.11776 156.8
[M+HCOO]- 343.11870 184.2
[M+CH3COO]- 357.13435 206.6
[M+Na-2H]- 319.09517 169.7
[M]+ 298.11995 165.0
[M]- 298.12105 165.0
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

No patent data available for this compound.