CID 13733135

1-(4-hydroxy-3-methoxyphenyl)-3-undecanone

Structural Information

Molecular Formula
C18H28O3
SMILES
CCCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C18H28O3/c1-3-4-5-6-7-8-9-16(19)12-10-15-11-13-17(20)18(14-15)21-2/h11,13-14,20H,3-10,12H2,1-2H3
InChIKey
CNKCFVAEACZBPL-UHFFFAOYSA-N
Compound name
1-(4-hydroxy-3-methoxyphenyl)undecan-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

102
Patents

292.20386 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.211136 173.5
[M+Na]+ 315.193078 178.3
[M-H]- 291.196584 174.7
[M+NH4]+ 310.237683 188.6
[M+K]+ 331.167018 174.8
[M+H-H2O]+ 275.201120 166.4
[M+HCOO]- 337.202061 193.4
[M+CH3COO]- 351.217711 204.1
[M+Na-2H]- 313.178526 173.7
[M]+ 292.20331142 178.5
[M]- 292.20440858 178.5
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