CID 117859414

Ec 430-460-1

Structural Information

Molecular Formula
C15H22O
SMILES
C[C@H]1[C@@H]2C[C@@H](C2(C)C)C[C@]13CCC(=O)C=C3
InChI
InChI=1S/C15H22O/c1-10-13-8-11(14(13,2)3)9-15(10)6-4-12(16)5-7-15/h4,6,10-11,13H,5,7-9H2,1-3H3/t10-,11+,13-,15-/m0/s1
InChIKey
YBDPZJGWLRHCHO-WJNVRWDZSA-N
Compound name
(1S,2S,3S,5R)-2,6,6-trimethylspiro[bicyclo[3.1.1]heptane-3,4'-cyclohex-2-ene]-1'-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

69
Patents

218.16707 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.17435 159.9
[M+Na]+ 241.15629 165.6
[M-H]- 217.15979 161.9
[M+NH4]+ 236.20089 180.3
[M+K]+ 257.13023 164.7
[M+H-H2O]+ 201.16433 150.4
[M+HCOO]- 263.16527 170.6
[M+CH3COO]- 277.18092 170.3
[M+Na-2H]- 239.14174 167.1
[M]+ 218.16652 168.8
[M]- 218.16762 168.8
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