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

2
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

patents stripe