CID 74218981

Heliannuol b

Structural Information

Molecular Formula
C15H20O3
SMILES
CC1C=CC(OC2=C1C=C(C(=C2)C)O)C(C)(C)O
InChI
InChI=1S/C15H20O3/c1-9-5-6-14(15(3,4)17)18-13-7-10(2)12(16)8-11(9)13/h5-9,14,16-17H,1-4H3
InChIKey
WYQLDPBFXNVPJE-UHFFFAOYSA-N
Compound name
2-(2-hydroxypropan-2-yl)-5,8-dimethyl-2,5-dihydro-1-benzoxepin-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.14125 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.14853 152.2
[M+Na]+ 271.13047 158.8
[M-H]- 247.13397 156.6
[M+NH4]+ 266.17507 167.9
[M+K]+ 287.10441 161.6
[M+H-H2O]+ 231.13851 148.6
[M+HCOO]- 293.13945 168.0
[M+CH3COO]- 307.15510 194.5
[M+Na-2H]- 269.11592 157.4
[M]+ 248.14070 150.9
[M]- 248.14180 150.9
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.