CID 91980675

125962-78-9

Structural Information

Molecular Formula
C21H28O2
SMILES
CC1=CC=C(C=C1)C2=CCC(CC2)C3CCC4(CC3)OCCO4
InChI
InChI=1S/C21H28O2/c1-16-2-4-17(5-3-16)18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-15-23-21/h2-6,19-20H,7-15H2,1H3
InChIKey
BSEAXOKTPOWGRM-UHFFFAOYSA-N
Compound name
8-[4-(4-methylphenyl)cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

312.20892 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.216196 177.2
[M+Na]+ 335.198138 180.1
[M-H]- 311.201644 188.4
[M+NH4]+ 330.242743 192.2
[M+K]+ 351.172078 177.8
[M+H-H2O]+ 295.206180 168.8
[M+HCOO]- 357.207121 191.1
[M+CH3COO]- 371.222771 186.8
[M+Na-2H]- 333.183586 177.5
[M]+ 312.20837142 170.0
[M]- 312.20946858 170.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe