CID 154573710

Pestalodiol

Structural Information

Molecular Formula
C16H18O2
SMILES
CC(=CCC1=C(C(=CC(=C1)O)C#CC(=C)C)O)C
InChI
InChI=1S/C16H18O2/c1-11(2)5-7-13-9-15(17)10-14(16(13)18)8-6-12(3)4/h6,9-10,17-18H,1,8H2,2-4H3
InChIKey
XLJZQTJROGTDLX-UHFFFAOYSA-N
Compound name
2-(3-methylbut-2-enyl)-6-(3-methylbut-3-en-1-ynyl)benzene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.13068 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.137956 160.5
[M+Na]+ 265.119898 169.8
[M-H]- 241.123404 160.5
[M+NH4]+ 260.164503 175.5
[M+K]+ 281.093838 163.8
[M+H-H2O]+ 225.127940 149.4
[M+HCOO]- 287.128881 173.5
[M+CH3COO]- 301.144531 198.3
[M+Na-2H]- 263.105346 158.8
[M]+ 242.13013142 154.3
[M]- 242.13122858 154.3
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.