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]+ 243.13796 160.5
[M+Na]+ 265.11990 169.8
[M-H]- 241.12340 160.5
[M+NH4]+ 260.16450 175.5
[M+K]+ 281.09384 163.8
[M+H-H2O]+ 225.12794 149.4
[M+HCOO]- 287.12888 173.5
[M+CH3COO]- 301.14453 198.3
[M+Na-2H]- 263.10535 158.8
[M]+ 242.13013 154.3
[M]- 242.13123 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.