CID 11425230

Heliannuol d

Structural Information

Molecular Formula
C15H22O3
SMILES
CC1CCC(OC2=C1C=C(C(=C2)C)O)C(C)(C)O
InChI
InChI=1S/C15H22O3/c1-9-5-6-14(15(3,4)17)18-13-7-10(2)12(16)8-11(9)13/h7-9,14,16-17H,5-6H2,1-4H3
InChIKey
BIIJJHXLFCDTIZ-UHFFFAOYSA-N
Compound name
2-(2-hydroxypropan-2-yl)-5,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

250.15689 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 153.1
[M+Na]+ 273.14611 158.8
[M-H]- 249.14961 157.1
[M+NH4]+ 268.19071 168.7
[M+K]+ 289.12005 161.6
[M+H-H2O]+ 233.15415 149.5
[M+HCOO]- 295.15509 167.5
[M+CH3COO]- 309.17074 194.8
[M+Na-2H]- 271.13156 157.5
[M]+ 250.15634 150.5
[M]- 250.15744 150.5
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.