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

62
Patents

218.16707 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.174346 159.9
[M+Na]+ 241.156288 165.6
[M-H]- 217.159794 161.9
[M+NH4]+ 236.200893 180.3
[M+K]+ 257.130228 164.7
[M+H-H2O]+ 201.164330 150.4
[M+HCOO]- 263.165271 170.6
[M+CH3COO]- 277.180921 170.3
[M+Na-2H]- 239.141736 167.1
[M]+ 218.16652142 168.8
[M]- 218.16761858 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