CID 213821

1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one

Structural Information

Molecular Formula
C19H30O3
SMILES
CCCCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h12,14-15,21H,3-11,13H2,1-2H3
InChIKey
TYQRTQZWHUXDLG-UHFFFAOYSA-N
Compound name
1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

89
Patents

306.21948 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.22676 178.1
[M+Na]+ 329.20870 182.5
[M-H]- 305.21220 179.1
[M+NH4]+ 324.25330 192.6
[M+K]+ 345.18264 178.7
[M+H-H2O]+ 289.21674 170.8
[M+HCOO]- 351.21768 197.6
[M+CH3COO]- 365.23333 207.1
[M+Na-2H]- 327.19415 177.7
[M]+ 306.21893 183.5
[M]- 306.22003 183.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.