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

88
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

literature stripe

Patent stripe

patents stripe