CID 131751670

Heliannuol c

Structural Information

Molecular Formula
C15H20O3
SMILES
CC1=CC2=C(C=C1O)C(CC(C(O2)(C)C)O)C=C
InChI
InChI=1S/C15H20O3/c1-5-10-7-14(17)15(3,4)18-13-6-9(2)12(16)8-11(10)13/h5-6,8,10,14,16-17H,1,7H2,2-4H3
InChIKey
DYXGWEYZDXILMS-UHFFFAOYSA-N
Compound name
5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepine-3,7-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
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 153.3
[M+Na]+ 271.13047 163.8
[M+NH4]+ 266.17507 161.4
[M+K]+ 287.10441 158.2
[M-H]- 247.13397 155.6
[M+Na-2H]- 269.11592 157.6
[M]+ 248.14070 155.6
[M]- 248.14180 155.6
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