CID 4387369

1-(2-hydroxy-5-methylphenyl)hexadecan-1-one

Structural Information

Molecular Formula
C23H38O2
SMILES
CCCCCCCCCCCCCCCC(=O)C1=C(C=CC(=C1)C)O
InChI
InChI=1S/C23H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(24)21-19-20(2)17-18-23(21)25/h17-19,25H,3-16H2,1-2H3
InChIKey
XPYXVKSJEDVRGC-UHFFFAOYSA-N
Compound name
1-(2-hydroxy-5-methylphenyl)hexadecan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

346.28717 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.29445 193.1
[M+Na]+ 369.27639 195.9
[M-H]- 345.27989 193.3
[M+NH4]+ 364.32099 206.0
[M+K]+ 385.25033 190.5
[M+H-H2O]+ 329.28443 185.3
[M+HCOO]- 391.28537 211.0
[M+CH3COO]- 405.30102 217.0
[M+Na-2H]- 367.26184 190.6
[M]+ 346.28662 198.5
[M]- 346.28772 198.5
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.