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]+ 313.21620 177.2
[M+Na]+ 335.19814 180.1
[M-H]- 311.20164 188.4
[M+NH4]+ 330.24274 192.2
[M+K]+ 351.17208 177.8
[M+H-H2O]+ 295.20618 168.8
[M+HCOO]- 357.20712 191.1
[M+CH3COO]- 371.22277 186.8
[M+Na-2H]- 333.18359 177.5
[M]+ 312.20837 169.9
[M]- 312.20947 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