CID 13893399

3-thujopsanone

Structural Information

Molecular Formula
C15H24O
SMILES
C[C@H]1[C@@H]2C[C@]23[C@@](CCCC3(C)C)(CC1=O)C
InChI
InChI=1S/C15H24O/c1-10-11-8-15(11)13(2,3)6-5-7-14(15,4)9-12(10)16/h10-11H,5-9H2,1-4H3/t10-,11-,14-,15-/m0/s1
InChIKey
LFWRAJWJODKLTN-GVARAGBVSA-N
Compound name
(1aS,2S,4aS,8aS)-2,4a,8,8-tetramethyl-1a,2,4,5,6,7-hexahydro-1H-cyclopropa[j]naphthalen-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

133
Patents

220.18271 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.18999 154.1
[M+Na]+ 243.17193 163.2
[M-H]- 219.17543 160.6
[M+NH4]+ 238.21653 175.3
[M+K]+ 259.14587 161.7
[M+H-H2O]+ 203.17997 149.8
[M+HCOO]- 265.18091 168.4
[M+CH3COO]- 279.19656 195.3
[M+Na-2H]- 241.15738 159.4
[M]+ 220.18216 154.7
[M]- 220.18326 154.7
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