CID 15118057

(1s,3ar,8as)-1-isopropyl-3a-methyl-7-methyleneoctahydroazulen-4(2h)-one

Structural Information

Molecular Formula
C15H24O
SMILES
CC(C)C1CCC2(C1CC(=C)CCC2=O)C
InChI
InChI=1S/C15H24O/c1-10(2)12-7-8-15(4)13(12)9-11(3)5-6-14(15)16/h10,12-13H,3,5-9H2,1-2,4H3
InChIKey
JBOONPKUPONSIB-UHFFFAOYSA-N
Compound name
3a-methyl-7-methylidene-1-propan-2-yl-2,3,5,6,8,8a-hexahydro-1H-azulen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

38
Patents

220.18271 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.18999 149.3
[M+Na]+ 243.17193 153.8
[M-H]- 219.17543 154.3
[M+NH4]+ 238.21653 171.3
[M+K]+ 259.14587 153.3
[M+H-H2O]+ 203.17997 145.7
[M+HCOO]- 265.18091 165.6
[M+CH3COO]- 279.19656 193.6
[M+Na-2H]- 241.15738 149.1
[M]+ 220.18216 142.8
[M]- 220.18326 142.8
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