CID 26817

Brn 2271041

Structural Information

Molecular Formula
C16H24O3
SMILES
CCCCCCC(=O)C1=C(C=C(C=C1)OCCC)O
InChI
InChI=1S/C16H24O3/c1-3-5-6-7-8-15(17)14-10-9-13(12-16(14)18)19-11-4-2/h9-10,12,18H,3-8,11H2,1-2H3
InChIKey
HRCTUWFIZOYQAB-UHFFFAOYSA-N
Compound name
1-(2-hydroxy-4-propoxyphenyl)heptan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.17255 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.17983 164.3
[M+Na]+ 287.16177 170.0
[M-H]- 263.16527 165.9
[M+NH4]+ 282.20637 180.5
[M+K]+ 303.13571 167.0
[M+H-H2O]+ 247.16981 157.6
[M+HCOO]- 309.17075 184.8
[M+CH3COO]- 323.18640 198.1
[M+Na-2H]- 285.14722 165.6
[M]+ 264.17200 168.6
[M]- 264.17310 168.6
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.