CID 168265141

(1s,3as,8as)-1-isopropyl-3a,7-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one

Structural Information

Molecular Formula
C15H24O
SMILES
CC1=CC(=O)C[C@@]2(CC[C@H]([C@@H]2C1)C(C)C)C
InChI
InChI=1S/C15H24O/c1-10(2)13-5-6-15(4)9-12(16)7-11(3)8-14(13)15/h7,10,13-14H,5-6,8-9H2,1-4H3/t13-,14-,15-/m0/s1
InChIKey
WUBZMPNCQNDRIY-KKUMJFAQSA-N
Compound name
(1S,3aS,8aS)-3a,7-dimethyl-1-propan-2-yl-1,2,3,4,8,8a-hexahydroazulen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

220.18271 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.18999 148.9
[M+Na]+ 243.17193 154.1
[M-H]- 219.17543 154.3
[M+NH4]+ 238.21653 171.1
[M+K]+ 259.14587 154.1
[M+H-H2O]+ 203.17997 145.2
[M+HCOO]- 265.18091 166.5
[M+CH3COO]- 279.19656 194.0
[M+Na-2H]- 241.15738 149.6
[M]+ 220.18216 144.5
[M]- 220.18326 144.5
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

No patent data available for this compound.