CID 6916254

5-(8-pentadecenyl)-1,3-benzenediol

Structural Information

Molecular Formula
C21H34O2
SMILES
CCCCCC/C=C/CCCCCCCC1=CC(=CC(=C1)O)O
InChI
InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,16-18,22-23H,2-6,9-15H2,1H3/b8-7+
InChIKey
TUGAUFMQYWZJAB-BQYQJAHWSA-N
Compound name
5-[(E)-pentadec-8-enyl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

17
References

1367
Patents

318.2559 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.263176 184.0
[M+Na]+ 341.245118 187.6
[M-H]- 317.248624 183.2
[M+NH4]+ 336.289723 197.6
[M+K]+ 357.219058 181.4
[M+H-H2O]+ 301.253160 176.8
[M+HCOO]- 363.254101 202.2
[M+CH3COO]- 377.269751 207.1
[M+Na-2H]- 339.230566 183.4
[M]+ 318.25535142 187.4
[M]- 318.25644858 187.4
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