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]+ 265.179826 164.3
[M+Na]+ 287.161768 170.0
[M-H]- 263.165274 165.9
[M+NH4]+ 282.206373 180.5
[M+K]+ 303.135708 167.0
[M+H-H2O]+ 247.169810 157.6
[M+HCOO]- 309.170751 184.8
[M+CH3COO]- 323.186401 198.1
[M+Na-2H]- 285.147216 165.6
[M]+ 264.17200142 168.6
[M]- 264.17309858 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.