CID 14372344

Secophenol

Structural Information

Molecular Formula
C19H24O3
SMILES
CC1=C(C=C(C=C1)O)CC[C@H]2[C@@H]3CCC(=O)[C@]3(CCC2=O)C
InChI
InChI=1S/C19H24O3/c1-12-3-5-14(20)11-13(12)4-6-15-16-7-8-18(22)19(16,2)10-9-17(15)21/h3,5,11,15-16,20H,4,6-10H2,1-2H3/t15-,16-,19-/m0/s1
InChIKey
ZWXONJFCJAGEBA-BXWFABGCSA-N
Compound name
(3aS,4S,7aS)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydroindene-1,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

32
Patents

300.17255 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.17983 171.1
[M+Na]+ 323.16177 178.4
[M-H]- 299.16527 177.2
[M+NH4]+ 318.20637 190.9
[M+K]+ 339.13571 173.3
[M+H-H2O]+ 283.16981 165.4
[M+HCOO]- 345.17075 188.0
[M+CH3COO]- 359.18640 203.4
[M+Na-2H]- 321.14722 170.6
[M]+ 300.17200 169.1
[M]- 300.17310 169.1
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