CID 10782972

1,3-benzenediol, 5-hexadecyl-

Structural Information

Molecular Formula
C22H38O2
SMILES
CCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O
InChI
InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19-22(24)18-20/h17-19,23-24H,2-16H2,1H3
InChIKey
FYXJKENJKALVIL-UHFFFAOYSA-N
Compound name
5-hexadecylbenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.28717 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.29445 189.7
[M+Na]+ 357.27639 192.4
[M-H]- 333.27989 188.6
[M+NH4]+ 352.32099 202.5
[M+K]+ 373.25033 186.5
[M+H-H2O]+ 317.28443 182.1
[M+HCOO]- 379.28537 207.2
[M+CH3COO]- 393.30102 211.5
[M+Na-2H]- 355.26184 188.5
[M]+ 334.28662 194.2
[M]- 334.28772 194.2
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

No patent data available for this compound.