CID 94378

Paradol

Structural Information

Molecular Formula
C17H26O3
SMILES
CCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,19H,3-9,11H2,1-2H3
InChIKey
CZNLTCTYLMYLHL-UHFFFAOYSA-N
Compound name
1-(4-hydroxy-3-methoxyphenyl)decan-3-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

32
References

3088
Patents

278.1882 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.19548 168.9
[M+Na]+ 301.17742 174.2
[M-H]- 277.18092 170.3
[M+NH4]+ 296.22202 184.6
[M+K]+ 317.15136 170.9
[M+H-H2O]+ 261.18546 162.1
[M+HCOO]- 323.18640 189.1
[M+CH3COO]- 337.20205 201.1
[M+Na-2H]- 299.16287 169.6
[M]+ 278.18765 173.6
[M]- 278.18875 173.6
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

patents stripe