CID 5315469

Bisacumol

Structural Information

Molecular Formula
C15H22O
SMILES
CC1=CC=C(C=C1)C(C)CC(C=C(C)C)O
InChI
InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13,15-16H,10H2,1-4H3
InChIKey
NRBFEAZFHRHFFQ-UHFFFAOYSA-N
Compound name
2-methyl-6-(4-methylphenyl)hept-2-en-4-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

135
Patents

218.16707 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.17435 154.4
[M+Na]+ 241.15629 165.6
[M+NH4]+ 236.20089 162.2
[M+K]+ 257.13023 159.4
[M-H]- 217.15979 155.8
[M+Na-2H]- 239.14174 159.2
[M]+ 218.16652 156.3
[M]- 218.16762 156.3
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

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